N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide

C27H36ClN7O3 — CID 172539840

About N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide

N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide (PubChem CID 172539840) has the molecular formula C27H36ClN7O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
• PubChem CID: 172539840
• Molecular Formula: C27H36ClN7O3
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
• SMILES: CCn1cc(Cl)c2cc(C(=O)NC3CCc4nc(N5CC(N)C(OC(C)C(C)OC)C5)ccc4C3)nnc21
• InChI: InChI=1S/C27H36ClN7O3/c1-5-34-12-20(28)19-11-23(32-33-26(19)34)27(36)30-18-7-8-22-17(10-18)6-9-25(31-22)35-13-21(29)24(14-35)38-16(3)15(2)37-4/h6,9,11-12,15-16,18,21,24H,5,7-8,10,13-14,29H2,1-4H3,(H,30,36)
• InChIKey: CXIUKUKUYSUWKQ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?

The IUPAC name of N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide (CID 172539840) is N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?

The canonical SMILES for N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide is CCn1cc(Cl)c2cc(C(=O)NC3CCc4nc(N5CC(N)C(OC(C)C(C)OC)C5)ccc4C3)nnc21.

What is the InChIKey of N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?

The InChIKey is CXIUKUKUYSUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3/c1-5-34-12-20(28)19-11-23(32-33-26(19)34)27(36)30-18-7-8-22-17(10-18)6-9-25(31-22)35-13-21(29)24(14-35)38-16(3)15(2)37-4/h6,9,11-12,15-16,18,21,24H,5,7-8,10,13-14,29H2,1-4H3,(H,30,36).

What are the key properties of N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?

N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide has a molecular weight of 542.08 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-4-(3-methoxybutan-2-yloxy)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-chloro-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 172539840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).