tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate

C30H37FN8O2 — CID 58299696

IUPACtert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H37FN8O2/c1-5-19-18-37(14-15-38(19)29(40)41-30(2,3)4)21-10-11-24(33-16-21)35-28-34-17-23-22-12-13-32-26(31)25(22)39(27(23)36-28)20-8-6-7-9-20/h10-13,16-17,19-20H,5-9,14-15,18H2,1-4H3,(H,33,34,35,36)/t19-/m0/s1
InChIKeyAVHWHASIYUKVTC-IBGZPJMESA-N
MW560.68 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate

tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate (PubChem CID 58299696) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
PubChem CID58299696
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Nametert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H37FN8O2/c1-5-19-18-37(14-15-38(19)29(40)41-30(2,3)4)21-10-11-24(33-16-21)35-28-34-17-23-22-12-13-32-26(31)25(22)39(27(23)36-28)20-8-6-7-9-20/h10-13,16-17,19-20H,5-9,14-15,18H2,1-4H3,(H,33,34,35,36)/t19-/m0/s1
InChIKeyAVHWHASIYUKVTC-IBGZPJMESA-N
XLogP6.21
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate (CID 58299696) is tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is AVHWHASIYUKVTC-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-5-19-18-37(14-15-38(19)29(40)41-30(2,3)4)21-10-11-24(33-16-21)35-28-34-17-23-22-12-13-32-26(31)25(22)39(27(23)36-28)20-8-6-7-9-20/h10-13,16-17,19-20H,5-9,14-15,18H2,1-4H3,(H,33,34,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 58299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).