8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide

C28H31N3O2 — CID 137462474

IUPAC8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide
SMILESCN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(C3=CCCCCC3)cccc12
InChIInChI=1S/C28H31N3O2/c1-31(2)27-22-14-9-13-20(19-10-5-3-4-6-11-19)26(22)29-18-23(27)28(32)30-24-16-17-33-25-15-8-7-12-21(24)25/h7-10,12-15,18,24H,3-6,11,16-17H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyUHULGHPRSYIANY-DEOSSOPVSA-N
MW441.58 g/mol
LogP5.90
Rot. Bonds4

About 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide

8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide (PubChem CID 137462474) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Name8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide
PubChem CID137462474
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide
SMILESCN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(C3=CCCCCC3)cccc12
InChIInChI=1S/C28H31N3O2/c1-31(2)27-22-14-9-13-20(19-10-5-3-4-6-11-19)26(22)29-18-23(27)28(32)30-24-16-17-33-25-15-8-7-12-21(24)25/h7-10,12-15,18,24H,3-6,11,16-17H2,1-2H3,(H,30,32)/t24-/m0/s1
InChIKeyUHULGHPRSYIANY-DEOSSOPVSA-N
XLogP5.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide?
The IUPAC name of 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide (CID 137462474) is 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide.
What is the SMILES notation for 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide?
The canonical SMILES for 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide is CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(C3=CCCCCC3)cccc12.
What is the InChIKey of 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide?
The InChIKey is UHULGHPRSYIANY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-31(2)27-22-14-9-13-20(19-10-5-3-4-6-11-19)26(22)29-18-23(27)28(32)30-24-16-17-33-25-15-8-7-12-21(24)25/h7-10,12-15,18,24H,3-6,11,16-17H2,1-2H3,(H,30,32)/t24-/m0/s1.
What are the key properties of 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide?
8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide is sourced from PubChem (CID 137462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).