(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide

C28H38N4O2 — CID 122528712

IUPAC(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide
SMILESCC1(CN=[N+]=[N-])C(C(=O)NCc2ccccc2)CC[C@@]2(C)[C@H]1CC[C@@]13CC(=O)[C@](C)(CC[C@@H]12)C3
InChIInChI=1S/C28H38N4O2/c1-25-12-10-22-26(2)13-9-20(24(34)30-16-19-7-5-4-6-8-19)27(3,18-31-32-29)21(26)11-14-28(22,17-25)15-23(25)33/h4-8,20-22H,9-18H2,1-3H3,(H,30,34)/t20?,21-,22-,25-,26+,27?,28+/m1/s1
InChIKeyRHHAEBIVRAXOPC-GAQLJWOXSA-N
MW462.64 g/mol
LogP6.21
Rot. Bonds5

About (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide

(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide (PubChem CID 122528712) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide.

Molecular Properties

Compound Name(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide
PubChem CID122528712
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide
SMILESCC1(CN=[N+]=[N-])C(C(=O)NCc2ccccc2)CC[C@@]2(C)[C@H]1CC[C@@]13CC(=O)[C@](C)(CC[C@@H]12)C3
InChIInChI=1S/C28H38N4O2/c1-25-12-10-22-26(2)13-9-20(24(34)30-16-19-7-5-4-6-8-19)27(3,18-31-32-29)21(26)11-14-28(22,17-25)15-23(25)33/h4-8,20-22H,9-18H2,1-3H3,(H,30,34)/t20?,21-,22-,25-,26+,27?,28+/m1/s1
InChIKeyRHHAEBIVRAXOPC-GAQLJWOXSA-N
XLogP6.21
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide?
The IUPAC name of (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide (CID 122528712) is (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide.
What is the SMILES notation for (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide?
The canonical SMILES for (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide is CC1(CN=[N+]=[N-])C(C(=O)NCc2ccccc2)CC[C@@]2(C)[C@H]1CC[C@@]13CC(=O)[C@](C)(CC[C@@H]12)C3.
What is the InChIKey of (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide?
The InChIKey is RHHAEBIVRAXOPC-GAQLJWOXSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-25-12-10-22-26(2)13-9-20(24(34)30-16-19-7-5-4-6-8-19)27(3,18-31-32-29)21(26)11-14-28(22,17-25)15-23(25)33/h4-8,20-22H,9-18H2,1-3H3,(H,30,34)/t20?,21-,22-,25-,26+,27?,28+/m1/s1.
What are the key properties of (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide?
(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide is sourced from PubChem (CID 122528712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).