(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide

C26H28N6O3 — CID 131697472

IUPAC(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide
SMILESO=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)Cn3ccccc3=O)CC[C@]1(c1ccccc1)CC2
InChIInChI=1S/C26H28N6O3/c33-22-8-4-5-14-30(22)17-23(34)31-15-13-26(18-6-2-1-3-7-18)12-11-21-28-29-24(32(21)16-20(26)31)25(35)27-19-9-10-19/h1-8,14,19-20H,9-13,15-17H2,(H,27,35)/t20-,26-/m0/s1
InChIKeyRDMSBRQTPFENQW-FNZWTVRRSA-N
MW472.55 g/mol
LogP1.52
Rot. Bonds5

About (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide

(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide (PubChem CID 131697472) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide.

Molecular Properties

Compound Name(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide
PubChem CID131697472
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide
SMILESO=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)Cn3ccccc3=O)CC[C@]1(c1ccccc1)CC2
InChIInChI=1S/C26H28N6O3/c33-22-8-4-5-14-30(22)17-23(34)31-15-13-26(18-6-2-1-3-7-18)12-11-21-28-29-24(32(21)16-20(26)31)25(35)27-19-9-10-19/h1-8,14,19-20H,9-13,15-17H2,(H,27,35)/t20-,26-/m0/s1
InChIKeyRDMSBRQTPFENQW-FNZWTVRRSA-N
XLogP1.52
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide?
The IUPAC name of (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide (CID 131697472) is (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide.
What is the SMILES notation for (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide?
The canonical SMILES for (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide is O=C(NC1CC1)c1nnc2n1C[C@@H]1N(C(=O)Cn3ccccc3=O)CC[C@]1(c1ccccc1)CC2.
What is the InChIKey of (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide?
The InChIKey is RDMSBRQTPFENQW-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-22-8-4-5-14-30(22)17-23(34)31-15-13-26(18-6-2-1-3-7-18)12-11-21-28-29-24(32(21)16-20(26)31)25(35)27-19-9-10-19/h1-8,14,19-20H,9-13,15-17H2,(H,27,35)/t20-,26-/m0/s1.
What are the key properties of (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide?
(3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-N-cyclopropyl-4-[2-(2-oxo-1-pyridinyl)acetyl]-7-phenyl-1,4,11,12-tetrazatricyclo[8.3.0.03,7]trideca-10,12-diene-13-carboxamide is sourced from PubChem (CID 131697472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).