7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H27N5O — CID 135963480

IUPAC7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4ccccc24)C3)C1
InChIInChI=1S/C22H27N5O/c1-15-5-4-9-27(12-15)22-24-20-14-26(10-8-18(20)21(28)25-22)13-16-11-23-19-7-3-2-6-17(16)19/h2-3,6-7,11,15,23H,4-5,8-10,12-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyZRTYIJZJHKVNFW-OAHLLOKOSA-N
MW377.49 g/mol
LogP3.05
Rot. Bonds3

About 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135963480) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135963480
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4ccccc24)C3)C1
InChIInChI=1S/C22H27N5O/c1-15-5-4-9-27(12-15)22-24-20-14-26(10-8-18(20)21(28)25-22)13-16-11-23-19-7-3-2-6-17(16)19/h2-3,6-7,11,15,23H,4-5,8-10,12-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyZRTYIJZJHKVNFW-OAHLLOKOSA-N
XLogP3.05
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-methylpiperidin-1-yl]-7-[(4-oxochromen-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798366
6-[(2-hydroxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674454
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680816
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090572
7-[[4-(diethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674448
7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798373
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421
2-cyclohexyl-7-[(5-methyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866680
6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058276
2-(2,6-dimethylmorpholin-4-yl)-7-[(2-hydroxynaphthalen-1-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719623
2-[(3S)-3-methylpiperidin-1-yl]-6-[(4-morpholin-4-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136819821
7-[(5-chloro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866613

Frequently Asked Questions

What is the IUPAC name of 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135963480) is 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2c[nH]c4ccccc24)C3)C1.
What is the InChIKey of 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZRTYIJZJHKVNFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-5-4-9-27(12-15)22-24-20-14-26(10-8-18(20)21(28)25-22)13-16-11-23-19-7-3-2-6-17(16)19/h2-3,6-7,11,15,23H,4-5,8-10,12-14H2,1H3,(H,24,25,28)/t15-/m1/s1.
What are the key properties of 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135963480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).