3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide

C24H26N4O2 — CID 30848863

IUPAC3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)N[C@@H](C)CCc4ccccc4)cnc3c2c1
InChIInChI=1S/C24H26N4O2/c1-16-8-11-20-19(14-16)22-23(27-20)24(30)28(15-25-22)13-12-21(29)26-17(2)9-10-18-6-4-3-5-7-18/h3-8,11,14-15,17,27H,9-10,12-13H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyGEKVZGOMTKHGOD-KRWDZBQOSA-N
MW402.50 g/mol
LogP3.71
Rot. Bonds7

About 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide

3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide (PubChem CID 30848863) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
PubChem CID30848863
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
SMILESCc1ccc2[nH]c3c(=O)n(CCC(=O)N[C@@H](C)CCc4ccccc4)cnc3c2c1
InChIInChI=1S/C24H26N4O2/c1-16-8-11-20-19(14-16)22-23(27-20)24(30)28(15-25-22)13-12-21(29)26-17(2)9-10-18-6-4-3-5-7-18/h3-8,11,14-15,17,27H,9-10,12-13H2,1-2H3,(H,26,29)/t17-/m0/s1
InChIKeyGEKVZGOMTKHGOD-KRWDZBQOSA-N
XLogP3.71
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-3-(2-phenylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 915110
N-(1-benzylpiperidin-4-yl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028199
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
CID 53028163
3-benzyl-8-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 915720
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 51691496
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
N-(4-ethoxyphenyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028186
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide (CID 30848863) is 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide is Cc1ccc2[nH]c3c(=O)n(CCC(=O)N[C@@H](C)CCc4ccccc4)cnc3c2c1.
What is the InChIKey of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?
The InChIKey is GEKVZGOMTKHGOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-8-11-20-19(14-16)22-23(27-20)24(30)28(15-25-22)13-12-21(29)26-17(2)9-10-18-6-4-3-5-7-18/h3-8,11,14-15,17,27H,9-10,12-13H2,1-2H3,(H,26,29)/t17-/m0/s1.
What are the key properties of 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide?
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 30848863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).