[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid

C26H32N4O6 — CID 90914348

IUPAC[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
SMILESCOc1cccc(CN2CC[C@@H](N(C(=O)O)c3ccc(C=CC(=O)NOC4CCCCO4)cn3)C2)c1
InChIInChI=1S/C26H32N4O6/c1-34-22-6-4-5-20(15-22)17-29-13-12-21(18-29)30(26(32)33)23-10-8-19(16-27-23)9-11-24(31)28-36-25-7-2-3-14-35-25/h4-6,8-11,15-16,21,25H,2-3,7,12-14,17-18H2,1H3,(H,28,31)(H,32,33)/t21-,25?/m1/s1
InChIKeyFYWCQNADGOHFGG-JGKWMGOWSA-N
MW496.56 g/mol
LogP3.44
Rot. Bonds9

About [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid

[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid (PubChem CID 90914348) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
PubChem CID90914348
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
SMILESCOc1cccc(CN2CC[C@@H](N(C(=O)O)c3ccc(C=CC(=O)NOC4CCCCO4)cn3)C2)c1
InChIInChI=1S/C26H32N4O6/c1-34-22-6-4-5-20(15-22)17-29-13-12-21(18-29)30(26(32)33)23-10-8-19(16-27-23)9-11-24(31)28-36-25-7-2-3-14-35-25/h4-6,8-11,15-16,21,25H,2-3,7,12-14,17-18H2,1H3,(H,28,31)(H,32,33)/t21-,25?/m1/s1
InChIKeyFYWCQNADGOHFGG-JGKWMGOWSA-N
XLogP3.44
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 173125053
[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 173125221
3-[6-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959119
tert-butyl N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-N-[(3R)-1-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pyrrolidin-3-yl]carbamate
CID 86603833
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 90929428
tert-butyl N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamate
CID 140500643
tert-butyl N-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-N-[6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]carbamate
CID 87635911
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
(E)-3-[6-[[(3R)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960306
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963272
3-[6-[[1-(4-methoxybenzoyl)piperidin-4-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91402154
tert-butyl N-[(3S)-1-[[3-bromo-4-(3-hydroxy-4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-N-[[4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]phenyl]methyl]carbamate
CID 177282667

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The IUPAC name of [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid (CID 90914348) is [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid is COc1cccc(CN2CC[C@@H](N(C(=O)O)c3ccc(C=CC(=O)NOC4CCCCO4)cn3)C2)c1.
What is the InChIKey of [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
The InChIKey is FYWCQNADGOHFGG-JGKWMGOWSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-34-22-6-4-5-20(15-22)17-29-13-12-21(18-29)30(26(32)33)23-10-8-19(16-27-23)9-11-24(31)28-36-25-7-2-3-14-35-25/h4-6,8-11,15-16,21,25H,2-3,7,12-14,17-18H2,1H3,(H,28,31)(H,32,33)/t21-,25?/m1/s1.
What are the key properties of [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid?
[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid has a molecular weight of 496.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 90914348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).