N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

C26H29N5O2 — CID 53028199

IUPACN-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NC4CCN(Cc5ccccc5)CC4)cnc3c2c1
InChIInChI=1S/C26H29N5O2/c1-18-7-8-22-21(15-18)24-25(29-22)26(33)31(17-27-24)14-11-23(32)28-20-9-12-30(13-10-20)16-19-5-3-2-4-6-19/h2-8,15,17,20,29H,9-14,16H2,1H3,(H,28,32)
InChIKeyWSYATMLUPXPCBM-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.36
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide

N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (PubChem CID 53028199) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
PubChem CID53028199
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)NC4CCN(Cc5ccccc5)CC4)cnc3c2c1
InChIInChI=1S/C26H29N5O2/c1-18-7-8-22-21(15-18)24-25(29-22)26(33)31(17-27-24)14-11-23(32)28-20-9-12-30(13-10-20)16-19-5-3-2-4-6-19/h2-8,15,17,20,29H,9-14,16H2,1H3,(H,28,32)
InChIKeyWSYATMLUPXPCBM-UHFFFAOYSA-N
XLogP3.36
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
N-(1-benzylpiperidin-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 25392161
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
3-[2-(4-benzylpiperazin-1-yl)ethyl]-8-chloro-5H-pyrimido[5,4-b]indol-4-one
CID 23604660
3-(2-amino-6-oxo-1H-purin-9-yl)-N-(1-benzylpiperidin-4-yl)propanamide
CID 135528846
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 45499865
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028186
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25495928
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
CID 53028252

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide (CID 53028199) is N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is Cc1ccc2[nH]c3c(=O)n(CCC(=O)NC4CCN(Cc5ccccc5)CC4)cnc3c2c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
The InChIKey is WSYATMLUPXPCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-7-8-22-21(15-18)24-25(29-22)26(33)31(17-27-24)14-11-23(32)28-20-9-12-30(13-10-20)16-19-5-3-2-4-6-19/h2-8,15,17,20,29H,9-14,16H2,1H3,(H,28,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide?
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide has a molecular weight of 443.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide is sourced from PubChem (CID 53028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).