3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C27H31N5O6S — CID 155169660

IUPAC3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5cccnc5)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H31N5O6S/c1-4-30(5-2)19-8-9-21-18(3)22(24(33)38-23(21)15-19)10-13-32-25(34)27(29-26(32)35)11-14-31(17-27)39(36,37)20-7-6-12-28-16-20/h6-9,12,15-16H,4-5,10-11,13-14,17H2,1-3H3,(H,29,35)
InChIKeyXMTDPPNVFQRQOF-UHFFFAOYSA-N
MW553.64 g/mol
LogP2.27
Rot. Bonds8

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 155169660) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID155169660
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5cccnc5)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H31N5O6S/c1-4-30(5-2)19-8-9-21-18(3)22(24(33)38-23(21)15-19)10-13-32-25(34)27(29-26(32)35)11-14-31(17-27)39(36,37)20-7-6-12-28-16-20/h6-9,12,15-16H,4-5,10-11,13-14,17H2,1-3H3,(H,29,35)
InChIKeyXMTDPPNVFQRQOF-UHFFFAOYSA-N
XLogP2.27
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 155169660) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(S(=O)(=O)c5cccnc5)C4)C3=O)c(=O)oc2c1.
What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is XMTDPPNVFQRQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-4-30(5-2)19-8-9-21-18(3)22(24(33)38-23(21)15-19)10-13-32-25(34)27(29-26(32)35)11-14-31(17-27)39(36,37)20-7-6-12-28-16-20/h6-9,12,15-16H,4-5,10-11,13-14,17H2,1-3H3,(H,29,35).
What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 553.64 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 155169660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).