[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

C28H28ClN3O4 — CID 66826809

IUPAC[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)[C@H](N(CC1CCCN(c3ccncc3)C1)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C28H28ClN3O4/c29-25-6-2-1-5-23(25)27(33)32(18-19-4-3-15-31(17-19)21-11-13-30-14-12-21)26-10-8-20-7-9-22(16-24(20)26)36-28(34)35/h1-2,5-7,9,11-14,16,19,26H,3-4,8,10,15,17-18H2,(H,34,35)/t19?,26-/m1/s1
InChIKeyLDJMJEDWLQFDQN-COTLDPOVSA-N
MW506.00 g/mol
LogP5.84
Rot. Bonds6

About [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate

[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (PubChem CID 66826809) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
PubChem CID66826809
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)[C@H](N(CC1CCCN(c3ccncc3)C1)C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C28H28ClN3O4/c29-25-6-2-1-5-23(25)27(33)32(18-19-4-3-15-31(17-19)21-11-13-30-14-12-21)26-10-8-20-7-9-22(16-24(20)26)36-28(34)35/h1-2,5-7,9,11-14,16,19,26H,3-4,8,10,15,17-18H2,(H,34,35)/t19?,26-/m1/s1
InChIKeyLDJMJEDWLQFDQN-COTLDPOVSA-N
XLogP5.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?
The IUPAC name of [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate (CID 66826809) is [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)[C@H](N(CC1CCCN(c3ccncc3)C1)C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?
The InChIKey is LDJMJEDWLQFDQN-COTLDPOVSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c29-25-6-2-1-5-23(25)27(33)32(18-19-4-3-15-31(17-19)21-11-13-30-14-12-21)26-10-8-20-7-9-22(16-24(20)26)36-28(34)35/h1-2,5-7,9,11-14,16,19,26H,3-4,8,10,15,17-18H2,(H,34,35)/t19?,26-/m1/s1.
What are the key properties of [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate?
[(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate has a molecular weight of 506.00 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-chlorobenzoyl)-[(1-pyridin-4-ylpiperidin-3-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate is sourced from PubChem (CID 66826809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).