1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C30H31ClN4O4 — CID 130247993

About 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130247993) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247993
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC(C)C)c32)C1
• InChI: InChI=1S/C30H31ClN4O4/c1-5-27(36)34-15-7-8-21(18-34)35-30-23(16-32-17-26(30)38-19(2)3)29(33-35)20-11-13-22(14-12-20)39-25-10-6-9-24(37-4)28(25)31/h5-6,9-14,16-17,19,21H,1,7-8,15,18H2,2-4H3/t21-/m1/s1
• InChIKey: MRBCFCBOLGVGJM-OAQYLSRUSA-N
• XLogP: 6.69
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130247993) is 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4Cl)cc3)c3cncc(OC(C)C)c32)C1.

What is the InChIKey of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MRBCFCBOLGVGJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-5-27(36)34-15-7-8-21(18-34)35-30-23(16-32-17-26(30)38-19(2)3)29(33-35)20-11-13-22(14-12-20)39-25-10-6-9-24(37-4)28(25)31/h5-6,9-14,16-17,19,21H,1,7-8,15,18H2,2-4H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 547.06 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-[4-(2-chloro-3-methoxyphenoxy)phenyl]-7-propan-2-yloxypyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).