3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid

C29H32ClN3O6 — CID 68920073

IUPAC3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid
SMILESCOc1ccnc([C@@H]2O[C@@H](CC(=O)N3CCC(CCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H32ClN3O6/c1-37-23-9-12-31-27(29(23)38-2)28-20-16-19(30)6-7-21(20)33-13-3-4-22(33)24(39-28)17-25(34)32-14-10-18(11-15-32)5-8-26(35)36/h3-4,6-7,9,12-13,16,18,24,28H,5,8,10-11,14-15,17H2,1-2H3,(H,35,36)/t24-,28+/m0/s1
InChIKeyOVQPUOWQOMGNQV-RBJSKKJNSA-N
MW554.04 g/mol
LogP5.20
Rot. Bonds8

About 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid

3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid (PubChem CID 68920073) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid
PubChem CID68920073
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC Name3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid
SMILESCOc1ccnc([C@@H]2O[C@@H](CC(=O)N3CCC(CCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H32ClN3O6/c1-37-23-9-12-31-27(29(23)38-2)28-20-16-19(30)6-7-21(20)33-13-3-4-22(33)24(39-28)17-25(34)32-14-10-18(11-15-32)5-8-26(35)36/h3-4,6-7,9,12-13,16,18,24,28H,5,8,10-11,14-15,17H2,1-2H3,(H,35,36)/t24-,28+/m0/s1
InChIKeyOVQPUOWQOMGNQV-RBJSKKJNSA-N
XLogP5.20
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid (CID 68920073) is 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid is COc1ccnc([C@@H]2O[C@@H](CC(=O)N3CCC(CCC(=O)O)CC3)c3cccn3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid?
The InChIKey is OVQPUOWQOMGNQV-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-37-23-9-12-31-27(29(23)38-2)28-20-16-19(30)6-7-21(20)33-13-3-4-22(33)24(39-28)17-25(34)32-14-10-18(11-15-32)5-8-26(35)36/h3-4,6-7,9,12-13,16,18,24,28H,5,8,10-11,14-15,17H2,1-2H3,(H,35,36)/t24-,28+/m0/s1.
What are the key properties of 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid?
3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid has a molecular weight of 554.04 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 68920073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).