N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide

C24H26N4O3 — CID 5469578

IUPACN-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)n(C)c1
InChIInChI=1S/C24H26N4O3/c1-4-5-20(30)26-16-8-17(27(3)13-16)6-7-21(31)28-12-15-10-24(15)19(28)9-18(29)23-22(24)14(2)11-25-23/h6-9,11,13,15,25H,4-5,10,12H2,1-3H3,(H,26,30)/b7-6+/t15-,24+/m1/s1
InChIKeyDJFXWTPYURSOOJ-ZVOCJMRISA-N
MW418.50 g/mol
LogP3.29
Rot. Bonds5

About N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide

N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide (PubChem CID 5469578) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide.

Molecular Properties

Compound NameN-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide
PubChem CID5469578
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide
SMILESCCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)n(C)c1
InChIInChI=1S/C24H26N4O3/c1-4-5-20(30)26-16-8-17(27(3)13-16)6-7-21(31)28-12-15-10-24(15)19(28)9-18(29)23-22(24)14(2)11-25-23/h6-9,11,13,15,25H,4-5,10,12H2,1-3H3,(H,26,30)/b7-6+/t15-,24+/m1/s1
InChIKeyDJFXWTPYURSOOJ-ZVOCJMRISA-N
XLogP3.29
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide with MolForge

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Related Compounds

methyl (1S,12R)-10-[(E)-3-[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 177479391
methyl (1R,12S)-10-[3-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 101199017
[(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 118261613
N-(3,5-difluorophenyl)butanamide
CID 17271988
(1R,12S)-3,11-dimethyl-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 59654896
tert-butyl N-[1-methyl-5-[2-(8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]pyrrol-3-yl]carbamate
CID 10304231
N-[2-(8a-iodo-1-methyl-4-oxo-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-1H-indol-5-yl]-1-benzofuran-2-carboxamide
CID 71096513
ethyl 4-(3-aminopropanoylamino)-1-methylpyrrole-2-carboxylate
CID 119342719
methyl 8-(chloromethyl)-4-hydroxy-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10842128
N-[3-(butanoylamino)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118768211
N-[3-methyl-4-(methylamino)phenyl]butanamide
CID 175204219
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]-4-hydroxybenzamide;4-hydroxy-N-[2-[(1R,13S)-3-methyl-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]imidazo[1,2-a]pyridin-6-yl]benzamide
CID 158078613

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide?
The IUPAC name of N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide (CID 5469578) is N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide.
What is the SMILES notation for N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide?
The canonical SMILES for N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide is CCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]cc(C)c24)n(C)c1.
What is the InChIKey of N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide?
The InChIKey is DJFXWTPYURSOOJ-ZVOCJMRISA-N. The full InChI is InChI=1S/C24H26N4O3/c1-4-5-20(30)26-16-8-17(27(3)13-16)6-7-21(31)28-12-15-10-24(15)19(28)9-18(29)23-22(24)14(2)11-25-23/h6-9,11,13,15,25H,4-5,10,12H2,1-3H3,(H,26,30)/b7-6+/t15-,24+/m1/s1.
What are the key properties of N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide?
N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide has a molecular weight of 418.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[(E)-3-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl]-3-oxoprop-1-enyl]pyrrol-3-yl]butanamide is sourced from PubChem (CID 5469578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).