tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate

C30H38N8O2 — CID 58299904

IUPACtert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C30H38N8O2/c1-30(2,3)40-29(39)34-16-20-11-14-37(15-12-20)22-8-9-26(32-17-22)35-28-33-18-24-23-10-13-31-19-25(23)38(27(24)36-28)21-6-4-5-7-21/h8-10,13,17-21H,4-7,11-12,14-16H2,1-3H3,(H,34,39)(H,32,33,35,36)
InChIKeyBDNVUMBBZFSHBQ-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate (PubChem CID 58299904) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate
PubChem CID58299904
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Nametert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C30H38N8O2/c1-30(2,3)40-29(39)34-16-20-11-14-37(15-12-20)22-8-9-26(32-17-22)35-28-33-18-24-23-10-13-31-19-25(23)38(27(24)36-28)21-6-4-5-7-21/h8-10,13,17-21H,4-7,11-12,14-16H2,1-3H3,(H,34,39)(H,32,33,35,36)
InChIKeyBDNVUMBBZFSHBQ-UHFFFAOYSA-N
XLogP5.97
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate (CID 58299904) is tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is BDNVUMBBZFSHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-30(2,3)40-29(39)34-16-20-11-14-37(15-12-20)22-8-9-26(32-17-22)35-28-33-18-24-23-10-13-31-19-25(23)38(27(24)36-28)21-6-4-5-7-21/h8-10,13,17-21H,4-7,11-12,14-16H2,1-3H3,(H,34,39)(H,32,33,35,36).
What are the key properties of tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 542.69 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 58299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).