2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C29H29N5O3 — CID 155664271

IUPAC2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C29H29N5O3/c1-28(2,3)34-18-25-26(32-34)24(35)17-29(37-25)10-14-33(15-11-29)27(36)21-16-23(19-8-12-30-13-9-19)31-22-7-5-4-6-20(21)22/h4-9,12-13,16,18H,10-11,14-15,17H2,1-3H3
InChIKeyMPKJVXQCQXJXMN-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.89
Rot. Bonds2

About 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 155664271) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID155664271
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC1)O2
InChIInChI=1S/C29H29N5O3/c1-28(2,3)34-18-25-26(32-34)24(35)17-29(37-25)10-14-33(15-11-29)27(36)21-16-23(19-8-12-30-13-9-19)31-22-7-5-4-6-20(21)22/h4-9,12-13,16,18H,10-11,14-15,17H2,1-3H3
InChIKeyMPKJVXQCQXJXMN-UHFFFAOYSA-N
XLogP4.89
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 155664271) is 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC1)O2.
What is the InChIKey of 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is MPKJVXQCQXJXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-28(2,3)34-18-25-26(32-34)24(35)17-29(37-25)10-14-33(15-11-29)27(36)21-16-23(19-8-12-30-13-9-19)31-22-7-5-4-6-20(21)22/h4-9,12-13,16,18H,10-11,14-15,17H2,1-3H3.
What are the key properties of 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 495.58 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-(2-pyridin-4-ylquinoline-4-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 155664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).