CID 152837104

C30H35ClN5O5+ — CID 152837104

IUPAC—
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)C(C)[N+]2(CC24CCC(C(=O)O)CC4)C3=O)c(OC)n1
InChIInChI=1S/C30H34ClN5O5/c1-16(2)35-24-22(18-6-8-20(31)9-7-18)17(3)36(15-30(36)12-10-19(11-13-30)28(38)39)27(37)23(24)33-25(35)21-14-32-29(41-5)34-26(21)40-4/h6-9,14,16-17,19,22H,10-13,15H2,1-5H3/p+1
InChIKeyKXRRQDXROPXNEN-UHFFFAOYSA-O
MW581.09 g/mol
LogP5.11
Rot. Bonds6

About CID 152837104

CID 152837104 (PubChem CID 152837104) has the molecular formula C30H35ClN5O5+ and a molecular weight of 581.09 g/mol.

Molecular Properties

Compound NameCID 152837104
PubChem CID152837104
Molecular FormulaC30H35ClN5O5+
Molecular Weight581.09 g/mol
Exact Mass580.23
IUPAC Name—
SMILESCOc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)C(C)[N+]2(CC24CCC(C(=O)O)CC4)C3=O)c(OC)n1
InChIInChI=1S/C30H34ClN5O5/c1-16(2)35-24-22(18-6-8-20(31)9-7-18)17(3)36(15-30(36)12-10-19(11-13-30)28(38)39)27(37)23(24)33-25(35)21-14-32-29(41-5)34-26(21)40-4/h6-9,14,16-17,19,22H,10-13,15H2,1-5H3/p+1
InChIKeyKXRRQDXROPXNEN-UHFFFAOYSA-O
XLogP5.11
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767049
(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679278
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
4-(4-chlorophenyl)-5-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500058
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
(4S)-5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-(1-hydroxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 134186810
4-[5-(3-chloro-2-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 71678096
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679931
(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-ethenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 146300289
(4R)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(6-fluoro-1,3-benzodioxol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500182
(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500184

Frequently Asked Questions

What is the IUPAC name of CID 152837104?
The IUPAC name of CID 152837104 (CID 152837104) is not available.
What is the SMILES notation for CID 152837104?
The canonical SMILES for CID 152837104 is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)C(C)[N+]2(CC24CCC(C(=O)O)CC4)C3=O)c(OC)n1.
What is the InChIKey of CID 152837104?
The InChIKey is KXRRQDXROPXNEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34ClN5O5/c1-16(2)35-24-22(18-6-8-20(31)9-7-18)17(3)36(15-30(36)12-10-19(11-13-30)28(38)39)27(37)23(24)33-25(35)21-14-32-29(41-5)34-26(21)40-4/h6-9,14,16-17,19,22H,10-13,15H2,1-5H3/p+1.
What are the key properties of CID 152837104?
CID 152837104 has a molecular weight of 581.09 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152837104 is sourced from PubChem (CID 152837104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).