(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide

C21H21N5O — CID 163336149

IUPAC(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2
InChIInChI=1S/C21H21N5O/c27-21(22-16-9-5-2-6-10-16)26-17-11-12-18(26)14-25-19(13-17)23-24-20(25)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,27)/t17-,18+/m0/s1
InChIKeyVVPPWMRWBWCXGI-ZWKOTPCHSA-N
MW359.43 g/mol
LogP3.57
Rot. Bonds2

About (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide

(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide (PubChem CID 163336149) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide
PubChem CID163336149
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide
SMILESO=C(Nc1ccccc1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2
InChIInChI=1S/C21H21N5O/c27-21(22-16-9-5-2-6-10-16)26-17-11-12-18(26)14-25-19(13-17)23-24-20(25)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,27)/t17-,18+/m0/s1
InChIKeyVVPPWMRWBWCXGI-ZWKOTPCHSA-N
XLogP3.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide?
The IUPAC name of (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide (CID 163336149) is (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide?
The canonical SMILES for (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide is O=C(Nc1ccccc1)N1[C@@H]2CC[C@H]1Cc1nnc(-c3ccccc3)n1C2.
What is the InChIKey of (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide?
The InChIKey is VVPPWMRWBWCXGI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H21N5O/c27-21(22-16-9-5-2-6-10-16)26-17-11-12-18(26)14-25-19(13-17)23-24-20(25)15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,27)/t17-,18+/m0/s1.
What are the key properties of (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide?
(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide is sourced from PubChem (CID 163336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).