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

C56H58N12O — CID 159424791

IUPAC1-[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
SMILESCc1cc2c(C#N)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2
InChIInChI=1S/C28H30N6O.C28H28N6/c1-18-16-22-20(26(29)35)10-7-12-23(22)34(18)28-31-25-21(13-15-33-14-6-5-11-24(25)33)27(32-28)30-17-19-8-3-2-4-9-19;1-19-16-23-21(17-29)10-7-12-24(23)34(19)28-31-26-22(13-15-33-14-6-5-11-25(26)33)27(32-28)30-18-20-8-3-2-4-9-20/h2-4,7-10,12,16,24H,5-6,11,13-15,17H2,1H3,(H2,29,35)(H,30,31,32);2-4,7-10,12,16,25H,5-6,11,13-15,18H2,1H3,(H,30,31,32)
InChIKeyLQFGHZMULPPUDH-UHFFFAOYSA-N
MW915.16 g/mol
LogP9.82
Rot. Bonds9

About 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

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 (PubChem CID 159424791) has the molecular formula C56H58N12O and a molecular weight of 915.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159424791
Molecular FormulaC56H58N12O
Molecular Weight915.16 g/mol
Exact Mass914.49
IUPAC Name1-[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
SMILESCc1cc2c(C#N)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2
InChIInChI=1S/C28H30N6O.C28H28N6/c1-18-16-22-20(26(29)35)10-7-12-23(22)34(18)28-31-25-21(13-15-33-14-6-5-11-24(25)33)27(32-28)30-17-19-8-3-2-4-9-19;1-19-16-23-21(17-29)10-7-12-24(23)34(19)28-31-26-22(13-15-33-14-6-5-11-25(26)33)27(32-28)30-18-20-8-3-2-4-9-20/h2-4,7-10,12,16,24H,5-6,11,13-15,17H2,1H3,(H2,29,35)(H,30,31,32);2-4,7-10,12,16,25H,5-6,11,13-15,18H2,1H3,(H,30,31,32)
InChIKeyLQFGHZMULPPUDH-UHFFFAOYSA-N
XLogP9.82
TPSA158.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782
1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 167452252
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-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
CID 130423820
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141179
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
CID 118239936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(C#N)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)C1CCCCN1CC2.
What is the InChIKey of 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?
The InChIKey is LQFGHZMULPPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.C28H28N6/c1-18-16-22-20(26(29)35)10-7-12-23(22)34(18)28-31-25-21(13-15-33-14-6-5-11-24(25)33)27(32-28)30-17-19-8-3-2-4-9-19;1-19-16-23-21(17-29)10-7-12-24(23)34(19)28-31-26-22(13-15-33-14-6-5-11-25(26)33)27(32-28)30-18-20-8-3-2-4-9-20/h2-4,7-10,12,16,24H,5-6,11,13-15,17H2,1H3,(H2,29,35)(H,30,31,32);2-4,7-10,12,16,25H,5-6,11,13-15,18H2,1H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 915.16 g/mol, XLogP of 9.82, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159424791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).