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

C27H33N5O6S — CID 163208989

IUPAC3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCN1C(=O)NC3(CCN(S(=O)(=O)c4cccnc4)C3)C1=O)C2C
InChIInChI=1S/C27H33N5O6S/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/h6-9,12,15-16,18,22H,4-5,10-11,13-14,17H2,1-3H3,(H,29,35)
InChIKeyLPTVAYMEINRARN-UHFFFAOYSA-N
MW555.66 g/mol
LogP2.34
Rot. Bonds8

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

3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 163208989) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID163208989
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Name3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCN1C(=O)NC3(CCN(S(=O)(=O)c4cccnc4)C3)C1=O)C2C
InChIInChI=1S/C27H33N5O6S/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/h6-9,12,15-16,18,22H,4-5,10-11,13-14,17H2,1-3H3,(H,29,35)
InChIKeyLPTVAYMEINRARN-UHFFFAOYSA-N
XLogP2.34
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 163208989) is 3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-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-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(c1)OC(=O)C(CCN1C(=O)NC3(CCN(S(=O)(=O)c4cccnc4)C3)C1=O)C2C.
What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is LPTVAYMEINRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/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/h6-9,12,15-16,18,22H,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-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 555.66 g/mol, XLogP of 2.34, 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-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 163208989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).