2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

C29H23ClN4O3 — CID 71051541

IUPAC2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(c4ccccc4)c4ccccc4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C29H23ClN4O3/c1-17-22(13-12-20(15-31)25(17)30)34-28(36)26-23-14-21(33(26)29(34)37)16-32(23)27(35)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21,23-24,26H,14,16H2,1H3/t21-,23?,26+/m1/s1
InChIKeyXYYOBYORJSWDLY-HEEQAANPSA-N
MW510.98 g/mol
LogP4.47
Rot. Bonds4

About 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 71051541) has the molecular formula C29H23ClN4O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
PubChem CID71051541
Molecular FormulaC29H23ClN4O3
Molecular Weight510.98 g/mol
Exact Mass510.15
IUPAC Name2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(c4ccccc4)c4ccccc4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C29H23ClN4O3/c1-17-22(13-12-20(15-31)25(17)30)34-28(36)26-23-14-21(33(26)29(34)37)16-32(23)27(35)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21,23-24,26H,14,16H2,1H3/t21-,23?,26+/m1/s1
InChIKeyXYYOBYORJSWDLY-HEEQAANPSA-N
XLogP4.47
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 71051541) is 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)C(c4ccccc4)c4ccccc4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The InChIKey is XYYOBYORJSWDLY-HEEQAANPSA-N. The full InChI is InChI=1S/C29H23ClN4O3/c1-17-22(13-12-20(15-31)25(17)30)34-28(36)26-23-14-21(33(26)29(34)37)16-32(23)27(35)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21,23-24,26H,14,16H2,1H3/t21-,23?,26+/m1/s1.
What are the key properties of 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 510.98 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71051541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).