tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate

C29H35N3O2 — CID 58780820

IUPACtert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(N2CCc3cncc4cccc2c34)CC1
InChIInChI=1S/C29H35N3O2/c1-29(2,3)34-28(33)32(20-21-8-5-4-6-9-21)25-14-12-24(13-15-25)31-17-16-23-19-30-18-22-10-7-11-26(31)27(22)23/h4-11,18-19,24-25H,12-17,20H2,1-3H3
InChIKeyPINJTHAUXCVDST-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate

tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate (PubChem CID 58780820) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate
PubChem CID58780820
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Nametert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(N2CCc3cncc4cccc2c34)CC1
InChIInChI=1S/C29H35N3O2/c1-29(2,3)34-28(33)32(20-21-8-5-4-6-9-21)25-14-12-24(13-15-25)31-17-16-23-19-30-18-22-10-7-11-26(31)27(22)23/h4-11,18-19,24-25H,12-17,20H2,1-3H3
InChIKeyPINJTHAUXCVDST-UHFFFAOYSA-N
XLogP6.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate (CID 58780820) is tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCC(N2CCc3cncc4cccc2c34)CC1.
What is the InChIKey of tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate?
The InChIKey is PINJTHAUXCVDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-29(2,3)34-28(33)32(20-21-8-5-4-6-9-21)25-14-12-24(13-15-25)31-17-16-23-19-30-18-22-10-7-11-26(31)27(22)23/h4-11,18-19,24-25H,12-17,20H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate?
tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[4-(2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-yl)cyclohexyl]carbamate is sourced from PubChem (CID 58780820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).