3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

C28H27N5O4 — CID 118126928

IUPAC3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CN(C(=O)C5CC5)C4)n2C2C=C3C2)C1=O
InChIInChI=1S/C28H27N5O4/c1-31-9-8-28(37,27(31)36)7-6-15-2-5-20-17-11-19(12-17)33-23(18-13-32(14-18)26(35)16-3-4-16)22(24(29)34)30-25(33)21(20)10-15/h2,5,10-11,16,18-19,37H,3-4,8-9,12-14H2,1H3,(H2,29,34)/t19?,28-/m1/s1
InChIKeyANLMQJVUMXOOMU-FYJJZCTHSA-N
MW497.56 g/mol
LogP1.27
Rot. Bonds3

About 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (PubChem CID 118126928) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
PubChem CID118126928
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
SMILESCN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CN(C(=O)C5CC5)C4)n2C2C=C3C2)C1=O
InChIInChI=1S/C28H27N5O4/c1-31-9-8-28(37,27(31)36)7-6-15-2-5-20-17-11-19(12-17)33-23(18-13-32(14-18)26(35)16-3-4-16)22(24(29)34)30-25(33)21(20)10-15/h2,5,10-11,16,18-19,37H,3-4,8-9,12-14H2,1H3,(H2,29,34)/t19?,28-/m1/s1
InChIKeyANLMQJVUMXOOMU-FYJJZCTHSA-N
XLogP1.27
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (CID 118126928) is 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is CN1CC[C@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C4CN(C(=O)C5CC5)C4)n2C2C=C3C2)C1=O.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
The InChIKey is ANLMQJVUMXOOMU-FYJJZCTHSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-31-9-8-28(37,27(31)36)7-6-15-2-5-20-17-11-19(12-17)33-23(18-13-32(14-18)26(35)16-3-4-16)22(24(29)34)30-25(33)21(20)10-15/h2,5,10-11,16,18-19,37H,3-4,8-9,12-14H2,1H3,(H2,29,34)/t19?,28-/m1/s1.
What are the key properties of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-10-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6-dihydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 118126928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).