(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide

C34H46N4O6 — CID 127252523

IUPAC(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H46N4O6/c1-20(34(41)35-19-23-9-8-16-38-15-7-6-10-28(23)38)36-27-14-12-24-25(18-29(27)40)26(37-21(2)39)13-11-22-17-30(42-3)32(43-4)33(44-5)31(22)24/h12,14,17-18,20,23,26,28H,6-11,13,15-16,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t20-,23-,26-,28+/m0/s1
InChIKeyGKRBMZVWFZQQOH-YFRXONQNSA-N
MW606.76 g/mol
LogP4.04
Rot. Bonds9

About (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide

(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide (PubChem CID 127252523) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide
PubChem CID127252523
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC Name(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H46N4O6/c1-20(34(41)35-19-23-9-8-16-38-15-7-6-10-28(23)38)36-27-14-12-24-25(18-29(27)40)26(37-21(2)39)13-11-22-17-30(42-3)32(43-4)33(44-5)31(22)24/h12,14,17-18,20,23,26,28H,6-11,13,15-16,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t20-,23-,26-,28+/m0/s1
InChIKeyGKRBMZVWFZQQOH-YFRXONQNSA-N
XLogP4.04
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide with MolForge

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Related Compounds

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 75491561
2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]acetic acid
CID 110206806
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-prop-2-enylpropanamide
CID 163083283
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124862628
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 75491753
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methylpentanamide
CID 124861024
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methylpentanamide
CID 110209846
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-benzylpiperidin-4-yl)propanamide
CID 124861298
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 122169693
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide?
The IUPAC name of (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide (CID 127252523) is (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide?
The canonical SMILES for (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide?
The InChIKey is GKRBMZVWFZQQOH-YFRXONQNSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-20(34(41)35-19-23-9-8-16-38-15-7-6-10-28(23)38)36-27-14-12-24-25(18-29(27)40)26(37-21(2)39)13-11-22-17-30(42-3)32(43-4)33(44-5)31(22)24/h12,14,17-18,20,23,26,28H,6-11,13,15-16,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t20-,23-,26-,28+/m0/s1.
What are the key properties of (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide?
(2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide has a molecular weight of 606.76 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanamide is sourced from PubChem (CID 127252523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).