7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C22H28N6O — CID 136665527

IUPAC7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc4cc[nH]c4c2)CC3)CC1
InChIInChI=1S/C22H28N6O/c1-26-10-12-28(13-11-26)22-24-19-6-9-27(8-5-18(19)21(29)25-22)15-16-2-3-17-4-7-23-20(17)14-16/h2-4,7,14,23H,5-6,8-13,15H2,1H3,(H,24,25,29)
InChIKeyQRQAACNFRLIHEE-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.60
Rot. Bonds3

About 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665527) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665527
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc4cc[nH]c4c2)CC3)CC1
InChIInChI=1S/C22H28N6O/c1-26-10-12-28(13-11-26)22-24-19-6-9-27(8-5-18(19)21(29)25-22)15-16-2-3-17-4-7-23-20(17)14-16/h2-4,7,14,23H,5-6,8-13,15H2,1H3,(H,24,25,29)
InChIKeyQRQAACNFRLIHEE-UHFFFAOYSA-N
XLogP1.60
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2-amino-6-(2-(1H-indol-6-yl)ethyl)pyrimidin-4(3H)-one
CID 135424789
(4-isopropylpiperazin-1-yl)(3-(piperidin-1-ylmethyl)-1H-indol-6-yl)methanone
CID 25061924
Maleimide derivative, 11
CID 44263383
4-(Dimethylamino)-N-[5-(1h-Indol-4-Yl)pyridin-3-Yl]butanamide
CID 91799244
2-{4-[4-(1H-Indol-3-yl)-piperidin-1-yl]-butyl}-4-p-tolylpyrido[1,2-c]pyrimidine-1,3-dione
CID 42603619
(5E)-6-hydroxy-5-(1-{[2-(1H-indol-3-yl)ethyl]amino}ethylidene)-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1397868
1-butyl-5-[1-[2-(1H-indol-3-yl)ethylamino]ethylidene]-1,3-diazinane-2,4,6-trione
CID 3555672
4-(1H-indol-3-yl)-N-(3-methyl-2-pyridinyl)butanamide
CID 24818294
1-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-4-piperidinecarboxamide
CID 3000162
N-(1H-Indol-5-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 9888145
N-(1H-Indol-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9931673
1-Isopropyl-3-{2-[4-(6-methyl-1H-indol-3-yl)-piperidin-1-yl]-ethyl}-imidazolidin-2-one
CID 10361700

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665527) is 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc4cc[nH]c4c2)CC3)CC1.
What is the InChIKey of 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is QRQAACNFRLIHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-26-10-12-28(13-11-26)22-24-19-6-9-27(8-5-18(19)21(29)25-22)15-16-2-3-17-4-7-23-20(17)14-16/h2-4,7,14,23H,5-6,8-13,15H2,1H3,(H,24,25,29).
What are the key properties of 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 392.51 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).