N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

C24H29N5O2 — CID 123149567

IUPACN-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
SMILESC=C(NC(C)=O)c1ccc(OC2CCN(C3=CC=CCC(N(C)CCC#N)=N3)C2)cc1
InChIInChI=1S/C24H29N5O2/c1-18(26-19(2)30)20-9-11-21(12-10-20)31-22-13-16-29(17-22)24-8-5-4-7-23(27-24)28(3)15-6-14-25/h4-5,8-12,22H,1,6-7,13,15-17H2,2-3H3,(H,26,30)
InChIKeySVWRHXNIVFMETM-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.29
Rot. Bonds7

About N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (PubChem CID 123149567) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
PubChem CID123149567
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
SMILESC=C(NC(C)=O)c1ccc(OC2CCN(C3=CC=CCC(N(C)CCC#N)=N3)C2)cc1
InChIInChI=1S/C24H29N5O2/c1-18(26-19(2)30)20-9-11-21(12-10-20)31-22-13-16-29(17-22)24-8-5-4-7-23(27-24)28(3)15-6-14-25/h4-5,8-12,22H,1,6-7,13,15-17H2,2-3H3,(H,26,30)
InChIKeySVWRHXNIVFMETM-UHFFFAOYSA-N
XLogP3.29
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
CID 144603152
N-[1-[4-[1-[2-[(2S)-1-cyclopentylpropan-2-yl]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
CID 163803768
N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825124
5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide
CID 144603220
N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825104
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123649257
2,2,2-trifluoro-1-[1-[4-[(3R)-1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethenylamino]ethanol
CID 144603112
N-[1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1,2-thiazole-4-carboxamide
CID 144673084
N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668969
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668679

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The IUPAC name of N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (CID 123149567) is N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The canonical SMILES for N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is C=C(NC(C)=O)c1ccc(OC2CCN(C3=CC=CCC(N(C)CCC#N)=N3)C2)cc1.
What is the InChIKey of N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The InChIKey is SVWRHXNIVFMETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-18(26-19(2)30)20-9-11-21(12-10-20)31-22-13-16-29(17-22)24-8-5-4-7-23(27-24)28(3)15-6-14-25/h4-5,8-12,22H,1,6-7,13,15-17H2,2-3H3,(H,26,30).
What are the key properties of N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is sourced from PubChem (CID 123149567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).