N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide

C21H31ClN4O2 — CID 172661617

IUPACN-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide
SMILESCCCC(=O)N[C@H]1C[C@H]2CN(c3ncc(Cl)cc3N)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31ClN4O2/c1-2-3-20(27)25-18-6-14-10-26(21-17(23)8-16(22)9-24-21)11-15(14)7-19(18)28-12-13-4-5-13/h8-9,13-15,18-19H,2-7,10-12,23H2,1H3,(H,25,27)/t14-,15+,18-,19-/m0/s1
InChIKeySJPRXHVLSYLTKM-QXGSTGNESA-N
MW406.96 g/mol
LogP3.24
Rot. Bonds7

About N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide

N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide (PubChem CID 172661617) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide
PubChem CID172661617
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC NameN-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide
SMILESCCCC(=O)N[C@H]1C[C@H]2CN(c3ncc(Cl)cc3N)C[C@H]2C[C@@H]1OCC1CC1
InChIInChI=1S/C21H31ClN4O2/c1-2-3-20(27)25-18-6-14-10-26(21-17(23)8-16(22)9-24-21)11-15(14)7-19(18)28-12-13-4-5-13/h8-9,13-15,18-19H,2-7,10-12,23H2,1H3,(H,25,27)/t14-,15+,18-,19-/m0/s1
InChIKeySJPRXHVLSYLTKM-QXGSTGNESA-N
XLogP3.24
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide (CID 172661617) is N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide is CCCC(=O)N[C@H]1C[C@H]2CN(c3ncc(Cl)cc3N)C[C@H]2C[C@@H]1OCC1CC1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide?
The InChIKey is SJPRXHVLSYLTKM-QXGSTGNESA-N. The full InChI is InChI=1S/C21H31ClN4O2/c1-2-3-20(27)25-18-6-14-10-26(21-17(23)8-16(22)9-24-21)11-15(14)7-19(18)28-12-13-4-5-13/h8-9,13-15,18-19H,2-7,10-12,23H2,1H3,(H,25,27)/t14-,15+,18-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide?
N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide has a molecular weight of 406.96 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide is sourced from PubChem (CID 172661617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).