(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C21H30N4O4 — CID 169420320

IUPAC(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CCN(CCO)CC1)n1c2cccc1=O
InChIInChI=1S/C21H30N4O4/c1-14(27)24-12-15-11-16(13-24)20(25-18(15)3-2-4-19(25)28)21(29)22-17-5-7-23(8-6-17)9-10-26/h2-4,15-17,20,26H,5-13H2,1H3,(H,22,29)/t15-,16+,20-/m1/s1
InChIKeyYYZFJLCYAPJYOZ-GQIGUUNPSA-N
MW402.50 g/mol
LogP-0.07
Rot. Bonds4

About (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 169420320) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID169420320
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CCN(CCO)CC1)n1c2cccc1=O
InChIInChI=1S/C21H30N4O4/c1-14(27)24-12-15-11-16(13-24)20(25-18(15)3-2-4-19(25)28)21(29)22-17-5-7-23(8-6-17)9-10-26/h2-4,15-17,20,26H,5-13H2,1H3,(H,22,29)/t15-,16+,20-/m1/s1
InChIKeyYYZFJLCYAPJYOZ-GQIGUUNPSA-N
XLogP-0.07
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide with MolForge

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Related Compounds

(1R,8R,9S)-11-acetyl-N-(azetidin-3-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;formic acid
CID 171710710
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
10-(2-hydroxyethyl)-2,10-diazatricyclo[6.3.2.02,7]trideca-4,6-dien-3-one
CID 165358942
(1R,8R,9S)-N-(1-ethylcyclopentyl)-11-(furan-3-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171912445
acetic acid;(1R,8S,9S)-8-benzyl-11-[3-(hydroxymethyl)azetidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171317147
(1R,8S,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164693754
methyl 2-[methyl-[(1S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carbonyl]amino]acetate
CID 171991764
(1R,8R,9S)-8-(2,5-dihydropyrrole-1-carbonyl)-11-[(4,5-dimethylfuran-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171907743
acetic acid;(1R,8R,9S)-11-[(2R)-2-amino-2-phenylacetyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171339663
(1R,8S,9S)-11-(1-aminocyclopentanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171316705
formic acid;(1R,8S,9S)-8-(3-methylbutyl)-11-(1,2,5-trimethylpyrrole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166598571
N-[1-(2-hydroxyethyl)piperidin-4-yl]-1-propanoylpiperidine-4-carboxamide
CID 131939521

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 169420320) is (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is CC(=O)N1C[C@H]2C[C@@H](C1)[C@H](C(=O)NC1CCN(CCO)CC1)n1c2cccc1=O.
What is the InChIKey of (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is YYZFJLCYAPJYOZ-GQIGUUNPSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-14(27)24-12-15-11-16(13-24)20(25-18(15)3-2-4-19(25)28)21(29)22-17-5-7-23(8-6-17)9-10-26/h2-4,15-17,20,26H,5-13H2,1H3,(H,22,29)/t15-,16+,20-/m1/s1.
What are the key properties of (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 402.50 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-11-acetyl-N-[1-(2-hydroxyethyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 169420320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).