N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide

C27H34N4O3S — CID 92666840

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCC(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)c(=S)[nH]c3c2c1
InChIInChI=1S/C27H34N4O3S/c1-15(27-12-16-8-17(13-27)10-18(9-16)14-27)28-22(32)4-3-7-31-25(33)24-23(30-26(31)35)20-11-19(34-2)5-6-21(20)29-24/h5-6,11,15-18,29H,3-4,7-10,12-14H2,1-2H3,(H,28,32)(H,30,35)/t15-,16?,17?,18?,27?/m1/s1
InChIKeyQSBBXNHNGNYLLI-AEBPFMNOSA-N
MW494.66 g/mol
LogP5.05
Rot. Bonds7

About N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide

N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide (PubChem CID 92666840) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
PubChem CID92666840
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
SMILESCOc1ccc2[nH]c3c(=O)n(CCCC(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)c(=S)[nH]c3c2c1
InChIInChI=1S/C27H34N4O3S/c1-15(27-12-16-8-17(13-27)10-18(9-16)14-27)28-22(32)4-3-7-31-25(33)24-23(30-26(31)35)20-11-19(34-2)5-6-21(20)29-24/h5-6,11,15-18,29H,3-4,7-10,12-14H2,1-2H3,(H,28,32)(H,30,35)/t15-,16?,17?,18?,27?/m1/s1
InChIKeyQSBBXNHNGNYLLI-AEBPFMNOSA-N
XLogP5.05
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 92666839
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(2R)-4-phenylbutan-2-yl]pentanamide
CID 92666888
3-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92666823
N-(2-acetamidoethyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 2135080
6-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(3-propan-2-yloxypropyl)hexanamide
CID 46257694
N-[(4-chlorophenyl)methyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide
CID 46257878
N-(3,5-dimethylphenyl)-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258025
N-[(4-chlorophenyl)methyl]-5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)pentanamide
CID 46258040
8-methoxy-3-[6-(3-methylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46257701
8-methoxy-3-[5-(3-methylpiperidin-1-yl)-5-oxopentyl]-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 46258078
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 46258021
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 92666890

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide (CID 92666840) is N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide is COc1ccc2[nH]c3c(=O)n(CCCC(=O)N[C@H](C)C45CC6CC(CC(C6)C4)C5)c(=S)[nH]c3c2c1.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide?
The InChIKey is QSBBXNHNGNYLLI-AEBPFMNOSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-15(27-12-16-8-17(13-27)10-18(9-16)14-27)28-22(32)4-3-7-31-25(33)24-23(30-26(31)35)20-11-19(34-2)5-6-21(20)29-24/h5-6,11,15-18,29H,3-4,7-10,12-14H2,1-2H3,(H,28,32)(H,30,35)/t15-,16?,17?,18?,27?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide?
N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide has a molecular weight of 494.66 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)butanamide is sourced from PubChem (CID 92666840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).