tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate

C29H37N7O2 — CID 153319044

IUPACtert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)n1c(C2CC2)nc2c1-c1nc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc1C2
InChIInChI=1S/C29H37N7O2/c1-18(2)36-26-23(32-27(36)19-6-7-19)14-20-16-31-24(33-25(20)26)15-21-8-9-22(17-30-21)34-10-12-35(13-11-34)28(37)38-29(3,4)5/h8-9,16-19H,6-7,10-15H2,1-5H3
InChIKeyAZOUKGZUSVUQPW-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 153319044) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID153319044
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Nametert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)n1c(C2CC2)nc2c1-c1nc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc1C2
InChIInChI=1S/C29H37N7O2/c1-18(2)36-26-23(32-27(36)19-6-7-19)14-20-16-31-24(33-25(20)26)15-21-8-9-22(17-30-21)34-10-12-35(13-11-34)28(37)38-29(3,4)5/h8-9,16-19H,6-7,10-15H2,1-5H3
InChIKeyAZOUKGZUSVUQPW-UHFFFAOYSA-N
XLogP4.75
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[(4-methyl-3-propan-2-yl-8-oxa-4,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-12-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 153319017
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-[6-(1H-imidazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 167179187
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-[6-[[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1,5,7,8-tetrahydropyrrolo[3,2-b][1,7]naphthyridin-6-yl]methyl]-3-pyridinyl]piperazine-1-carboxylate
CID 167090722
tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67266646
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate (CID 153319044) is tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)n1c(C2CC2)nc2c1-c1nc(Cc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc1C2.
What is the InChIKey of tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AZOUKGZUSVUQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-18(2)36-26-23(32-27(36)19-6-7-19)14-20-16-31-24(33-25(20)26)15-21-8-9-22(17-30-21)34-10-12-35(13-11-34)28(37)38-29(3,4)5/h8-9,16-19H,6-7,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-cyclopropyl-3-propan-2-yl-3,5,10,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-11-yl)methyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 153319044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).