N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide

About N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide

N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide (PubChem CID 167037552) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide
PubChem CID	167037552
Molecular Formula	C31H33N5O3S
Molecular Weight	555.70 g/mol
Exact Mass	555.23
IUPAC Name	N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide
SMILES	C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(NS(C)(=O)=O)cc6ccccc56)c3C#N)CC(C)(C)C4)C2)C1
InChI	InChI=1S/C31H33N5O3S/c1-5-27(37)36-18-31(19-36)10-11-35(17-31)29-25(16-32)28(24-14-30(2,3)15-26(24)33-29)23-13-21(34-40(4,38)39)12-20-8-6-7-9-22(20)23/h5-9,12-13,34H,1,10-11,14-15,17-19H2,2-4H3
InChIKey	RFPNXGROMWOOSH-UHFFFAOYSA-N
XLogP	4.49
TPSA	106.40 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide (CID 167037552) is N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(NS(C)(=O)=O)cc6ccccc56)c3C#N)CC(C)(C)C4)C2)C1.

What is the InChIKey of N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide?

The InChIKey is RFPNXGROMWOOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-5-27(37)36-18-31(19-36)10-11-35(17-31)29-25(16-32)28(24-14-30(2,3)15-26(24)33-29)23-13-21(34-40(4,38)39)12-20-8-6-7-9-22(20)23/h5-9,12-13,34H,1,10-11,14-15,17-19H2,2-4H3.

What are the key properties of N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide?

N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 555.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 167037552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).