(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one

C26H37N5O3 — CID 143173431

IUPAC(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one
SMILESC[C@@H]1CCN(CC2CC2)C(=O)[C@H](NC(O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1
InChIInChI=1S/C26H37N5O3/c1-18-9-12-30(16-19-7-8-19)24(32)22(15-18)27-25(33)29-13-10-21(11-14-29)31-17-23(28-26(31)34)20-5-3-2-4-6-20/h2-6,17-19,21-22,25,27,33H,7-16H2,1H3,(H,28,34)/t18-,22-,25?/m1/s1
InChIKeyYDBZMXIPVBWKDJ-ZSUSVGCRSA-N
MW467.61 g/mol
LogP2.38
Rot. Bonds7

About (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one

(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one (PubChem CID 143173431) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one.

Molecular Properties

Compound Name(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one
PubChem CID143173431
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one
SMILESC[C@@H]1CCN(CC2CC2)C(=O)[C@H](NC(O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1
InChIInChI=1S/C26H37N5O3/c1-18-9-12-30(16-19-7-8-19)24(32)22(15-18)27-25(33)29-13-10-21(11-14-29)31-17-23(28-26(31)34)20-5-3-2-4-6-20/h2-6,17-19,21-22,25,27,33H,7-16H2,1H3,(H,28,34)/t18-,22-,25?/m1/s1
InChIKeyYDBZMXIPVBWKDJ-ZSUSVGCRSA-N
XLogP2.38
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one with MolForge

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Related Compounds

N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(2-oxo-4-phenyl-2,3-dihydroimidazol-1-yl)piperidine-1-carboxamide
CID 11249504
N-[1-(cyclopropylmethyl)-2-oxo-5-phenylazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 44433544
4-Benzyl-8-(2-methylpropanoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 83279881
4-(1-Benzyl-2-oxopyrrolidin-3-YL)-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
CID 87054740
4-[(1S)-2-[benzyl(methyl)amino]-1-cyclopentyl-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 93221479
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11318880
N-[(2R)-1-[4-[1-(4-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 141969661
N-[(2S)-1-[4-[1-(4-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]azepane-1-carboxamide
CID 141969663
1-[1-[4-(Azepane-1-carbonyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 60445707
2-[(3-Fluorophenyl)methyl]-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-D][1,4]diazepine-8-carboxamide
CID 132438940
2-[(4-Fluorophenyl)methyl]-N-(3-methylbutyl)-1-oxo-decahydropyrazino[1,2-D][1,4]diazepine-8-carboxamide
CID 132439043
1-[1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(4-methylphenyl)methyl]urea
CID 45869006

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one?
The IUPAC name of (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one (CID 143173431) is (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one.
What is the SMILES notation for (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one?
The canonical SMILES for (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one is C[C@@H]1CCN(CC2CC2)C(=O)[C@H](NC(O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C1.
What is the InChIKey of (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one?
The InChIKey is YDBZMXIPVBWKDJ-ZSUSVGCRSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-18-9-12-30(16-19-7-8-19)24(32)22(15-18)27-25(33)29-13-10-21(11-14-29)31-17-23(28-26(31)34)20-5-3-2-4-6-20/h2-6,17-19,21-22,25,27,33H,7-16H2,1H3,(H,28,34)/t18-,22-,25?/m1/s1.
What are the key properties of (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one?
(3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one has a molecular weight of 467.61 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(cyclopropylmethyl)-3-[[hydroxy-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]amino]-5-methylazepan-2-one is sourced from PubChem (CID 143173431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).