tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C59H72ClN13O4 — CID 161083696

IUPACtert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1.CC1CCC(n2c3ccccc3c3cnc(Nc4cc5c(cn4)CN(C(=O)OC(C)(C)C)CC5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1
InChIInChI=1S/C30H36N6O2.C16H19N5.C13H17ClN2O2/c1-19-9-11-22(12-10-19)36-25-8-6-5-7-23(25)24-17-32-28(34-27(24)36)33-26-15-20-13-14-35(18-21(20)16-31-26)29(37)38-30(2,3)4;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21;1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h5-8,15-17,19,22H,9-14,18H2,1-4H3,(H,31,32,33,34);6-11H,2-5H2,1H3,(H2,17,19,20);6-7H,4-5,8H2,1-3H3
InChIKeyUGFQTUKUFYULHH-UHFFFAOYSA-N
MW1062.76 g/mol
LogP13.11
Rot. Bonds4

About tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 161083696) has the molecular formula C59H72ClN13O4 and a molecular weight of 1062.76 g/mol. Its IUPAC name is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Nametert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID161083696
Molecular FormulaC59H72ClN13O4
Molecular Weight1062.76 g/mol
Exact Mass1061.55
IUPAC Nametert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1.CC1CCC(n2c3ccccc3c3cnc(Nc4cc5c(cn4)CN(C(=O)OC(C)(C)C)CC5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1
InChIInChI=1S/C30H36N6O2.C16H19N5.C13H17ClN2O2/c1-19-9-11-22(12-10-19)36-25-8-6-5-7-23(25)24-17-32-28(34-27(24)36)33-26-15-20-13-14-35(18-21(20)16-31-26)29(37)38-30(2,3)4;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21;1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h5-8,15-17,19,22H,9-14,18H2,1-4H3,(H,31,32,33,34);6-11H,2-5H2,1H3,(H2,17,19,20);6-7H,4-5,8H2,1-3H3
InChIKeyUGFQTUKUFYULHH-UHFFFAOYSA-N
XLogP13.11
TPSA197.22 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.76
LogP ≤ 513.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Related Compounds

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CID 66549457
1-[(8S)-8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
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2-(diethylamino)-1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
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3-[2-[(4aR,8aR)-6-benzyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
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tert-butyl N-[(3R)-1-[2-[1-[(4-chlorophenyl)methyl]indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
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CID 59084623
tert-butyl 4-[4-[6-chloro-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 69175635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 161083696) is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC(C)(C)OC(=O)N1CCc2cc(Cl)ncc2C1.CC1CCC(n2c3ccccc3c3cnc(Nc4cc5c(cn4)CN(C(=O)OC(C)(C)C)CC5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.
What is the InChIKey of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is UGFQTUKUFYULHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2.C16H19N5.C13H17ClN2O2/c1-19-9-11-22(12-10-19)36-25-8-6-5-7-23(25)24-17-32-28(34-27(24)36)33-26-15-20-13-14-35(18-21(20)16-31-26)29(37)38-30(2,3)4;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21;1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16/h5-8,15-17,19,22H,9-14,18H2,1-4H3,(H,31,32,33,34);6-11H,2-5H2,1H3,(H2,17,19,20);6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 1062.76 g/mol, XLogP of 13.11, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;tert-butyl 6-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 161083696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).