(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C22H17ClN6O5 — CID 58595696

IUPAC(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)Nc4cccc([N+](=O)[O-])c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H17ClN6O5/c1-11-16(6-5-12(9-24)18(11)23)28-20(30)19-17-8-15(27(19)22(28)32)10-26(17)21(31)25-13-3-2-4-14(7-13)29(33)34/h2-7,15,17,19H,8,10H2,1H3,(H,25,31)/t15-,17?,19-/m1/s1
InChIKeyQQFAPNWDWNNXDQ-WUKPUPCQSA-N
MW480.87 g/mol
LogP3.25
Rot. Bonds3

About (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 58595696) has the molecular formula C22H17ClN6O5 and a molecular weight of 480.87 g/mol. Its IUPAC name is (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID58595696
Molecular FormulaC22H17ClN6O5
Molecular Weight480.87 g/mol
Exact Mass480.09
IUPAC Name(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)Nc4cccc([N+](=O)[O-])c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C22H17ClN6O5/c1-11-16(6-5-12(9-24)18(11)23)28-20(30)19-17-8-15(27(19)22(28)32)10-26(17)21(31)25-13-3-2-4-14(7-13)29(33)34/h2-7,15,17,19H,8,10H2,1H3,(H,25,31)/t15-,17?,19-/m1/s1
InChIKeyQQFAPNWDWNNXDQ-WUKPUPCQSA-N
XLogP3.25
TPSA139.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599148
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 23599121
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599069
N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244344
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 71058802
(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599036
8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10201481
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
(1S,6R,7S)-8-(4-fluorobenzoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23397926

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 58595696) is (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is Cc1c(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)Nc4cccc([N+](=O)[O-])c4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is QQFAPNWDWNNXDQ-WUKPUPCQSA-N. The full InChI is InChI=1S/C22H17ClN6O5/c1-11-16(6-5-12(9-24)18(11)23)28-20(30)19-17-8-15(27(19)22(28)32)10-26(17)21(31)25-13-3-2-4-14(7-13)29(33)34/h2-7,15,17,19H,8,10H2,1H3,(H,25,31)/t15-,17?,19-/m1/s1.
What are the key properties of (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(3-nitrophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 58595696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).