2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol

C27H32ClN5O — CID 59191524

IUPAC2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESC[C@H]1CN(c2ccc(C(C)(C)O)cn2)CCN1c1nnc(Cc2ccccc2Cl)c2c1CCC2
InChIInChI=1S/C27H32ClN5O/c1-18-17-32(25-12-11-20(16-29-25)27(2,3)34)13-14-33(18)26-22-9-6-8-21(22)24(30-31-26)15-19-7-4-5-10-23(19)28/h4-5,7,10-12,16,18,34H,6,8-9,13-15,17H2,1-3H3/t18-/m0/s1
InChIKeyYVODGHXNTWUMSD-SFHVURJKSA-N
MW478.04 g/mol
LogP4.55
Rot. Bonds5

About 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol

2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 59191524) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID59191524
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESC[C@H]1CN(c2ccc(C(C)(C)O)cn2)CCN1c1nnc(Cc2ccccc2Cl)c2c1CCC2
InChIInChI=1S/C27H32ClN5O/c1-18-17-32(25-12-11-20(16-29-25)27(2,3)34)13-14-33(18)26-22-9-6-8-21(22)24(30-31-26)15-19-7-4-5-10-23(19)28/h4-5,7,10-12,16,18,34H,6,8-9,13-15,17H2,1-3H3/t18-/m0/s1
InChIKeyYVODGHXNTWUMSD-SFHVURJKSA-N
XLogP4.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 59191524) is 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol is C[C@H]1CN(c2ccc(C(C)(C)O)cn2)CCN1c1nnc(Cc2ccccc2Cl)c2c1CCC2.
What is the InChIKey of 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is YVODGHXNTWUMSD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-18-17-32(25-12-11-20(16-29-25)27(2,3)34)13-14-33(18)26-22-9-6-8-21(22)24(30-31-26)15-19-7-4-5-10-23(19)28/h4-5,7,10-12,16,18,34H,6,8-9,13-15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol?
2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 478.04 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3S)-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 59191524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).