N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide

C28H31N5O3S — CID 167452330

IUPACN-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide
SMILESCO[C@H]1CCCc2c(NCc3ccccc3)nc(-n3c(C)cc4c(NS(=O)(=O)C5CC5)cccc43)nc21
InChIInChI=1S/C28H31N5O3S/c1-18-16-22-23(32-37(34,35)20-14-15-20)11-7-12-24(22)33(18)28-30-26-21(10-6-13-25(26)36-2)27(31-28)29-17-19-8-4-3-5-9-19/h3-5,7-9,11-12,16,20,25,32H,6,10,13-15,17H2,1-2H3,(H,29,30,31)/t25-/m0/s1
InChIKeyJHSZKFCYJHHNAK-VWLOTQADSA-N
MW517.66 g/mol
LogP5.27
Rot. Bonds8

About N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide

N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide (PubChem CID 167452330) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide
PubChem CID167452330
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide
SMILESCO[C@H]1CCCc2c(NCc3ccccc3)nc(-n3c(C)cc4c(NS(=O)(=O)C5CC5)cccc43)nc21
InChIInChI=1S/C28H31N5O3S/c1-18-16-22-23(32-37(34,35)20-14-15-20)11-7-12-24(22)33(18)28-30-26-21(10-6-13-25(26)36-2)27(31-28)29-17-19-8-4-3-5-9-19/h3-5,7-9,11-12,16,20,25,32H,6,10,13-15,17H2,1-2H3,(H,29,30,31)/t25-/m0/s1
InChIKeyJHSZKFCYJHHNAK-VWLOTQADSA-N
XLogP5.27
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(2-methyl-4-methylsulfonylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73052879
1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 167452252
N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
CID 155510447
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782
N-benzyl-2-(2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 73051280
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carbonitrile;1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 159424791
1-[8-(2,2-difluoroethoxy)-4-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 175860086
[1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145205508
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
CID 155547513
[1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-methylindol-4-yl]boronic acid
CID 145206084

Frequently Asked Questions

What is the IUPAC name of N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide (CID 167452330) is N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide is CO[C@H]1CCCc2c(NCc3ccccc3)nc(-n3c(C)cc4c(NS(=O)(=O)C5CC5)cccc43)nc21.
What is the InChIKey of N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide?
The InChIKey is JHSZKFCYJHHNAK-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-18-16-22-23(32-37(34,35)20-14-15-20)11-7-12-24(22)33(18)28-30-26-21(10-6-13-25(26)36-2)27(31-28)29-17-19-8-4-3-5-9-19/h3-5,7-9,11-12,16,20,25,32H,6,10,13-15,17H2,1-2H3,(H,29,30,31)/t25-/m0/s1.
What are the key properties of N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide?
N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(8S)-4-(benzylamino)-8-methoxy-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 167452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).