(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

C29H32ClN4O4+ — CID 87170815

IUPAC(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCN(C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CCc2cc(OC(=O)O)ccc21)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O4/c1-32(26-6-4-3-5-25(26)30)28(35)34(2,22-13-17-33(18-14-22)21-11-15-31-16-12-21)27-10-7-20-19-23(38-29(36)37)8-9-24(20)27/h3-6,8-9,11-12,15-16,19,22,27H,7,10,13-14,17-18H2,1-2H3/p+1
InChIKeyDQFCMOIPCQEBCW-UHFFFAOYSA-O
MW536.05 g/mol
LogP6.15
Rot. Bonds5

About (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (PubChem CID 87170815) has the molecular formula C29H32ClN4O4+ and a molecular weight of 536.05 g/mol. Its IUPAC name is (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
PubChem CID87170815
Molecular FormulaC29H32ClN4O4+
Molecular Weight536.05 g/mol
Exact Mass535.21
IUPAC Name(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCN(C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CCc2cc(OC(=O)O)ccc21)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O4/c1-32(26-6-4-3-5-25(26)30)28(35)34(2,22-13-17-33(18-14-22)21-11-15-31-16-12-21)27-10-7-20-19-23(38-29(36)37)8-9-24(20)27/h3-6,8-9,11-12,15-16,19,22,27H,7,10,13-14,17-18H2,1-2H3/p+1
InChIKeyDQFCMOIPCQEBCW-UHFFFAOYSA-O
XLogP6.15
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The IUPAC name of (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (CID 87170815) is (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.
What is the SMILES notation for (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The canonical SMILES for (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is CN(C(=O)[N+](C)(C1CCN(c2ccncc2)CC1)C1CCc2cc(OC(=O)O)ccc21)c1ccccc1Cl.
What is the InChIKey of (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The InChIKey is DQFCMOIPCQEBCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31ClN4O4/c1-32(26-6-4-3-5-25(26)30)28(35)34(2,22-13-17-33(18-14-22)21-11-15-31-16-12-21)27-10-7-20-19-23(38-29(36)37)8-9-24(20)27/h3-6,8-9,11-12,15-16,19,22,27H,7,10,13-14,17-18H2,1-2H3/p+1.
What are the key properties of (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
(5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium has a molecular weight of 536.05 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[(2-chlorophenyl)-methylcarbamoyl]-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is sourced from PubChem (CID 87170815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).