N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride

C20H31Cl2N3O2 — CID 172911591

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride
SMILESCc1ccnc(CC(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2OCC2CC2)c1.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-13-4-5-22-17(6-13)9-20(24)23-18-7-15-10-21-11-16(15)8-19(18)25-12-14-2-3-14;;/h4-6,14-16,18-19,21H,2-3,7-12H2,1H3,(H,23,24);2*1H/t15-,16+,18-,19-;;/m0../s1
InChIKeyKCPBFPUPWXSQSN-JFVCACEXSA-N
MW416.39 g/mol
LogP2.69
Rot. Bonds6

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride (PubChem CID 172911591) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride
PubChem CID172911591
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride
SMILESCc1ccnc(CC(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2OCC2CC2)c1.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-13-4-5-22-17(6-13)9-20(24)23-18-7-15-10-21-11-16(15)8-19(18)25-12-14-2-3-14;;/h4-6,14-16,18-19,21H,2-3,7-12H2,1H3,(H,23,24);2*1H/t15-,16+,18-,19-;;/m0../s1
InChIKeyKCPBFPUPWXSQSN-JFVCACEXSA-N
XLogP2.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride (CID 172911591) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride is Cc1ccnc(CC(=O)N[C@H]2C[C@H]3CNC[C@H]3C[C@@H]2OCC2CC2)c1.Cl.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride?
The InChIKey is KCPBFPUPWXSQSN-JFVCACEXSA-N. The full InChI is InChI=1S/C20H29N3O2.2ClH/c1-13-4-5-22-17(6-13)9-20(24)23-18-7-15-10-21-11-16(15)8-19(18)25-12-14-2-3-14;;/h4-6,14-16,18-19,21H,2-3,7-12H2,1H3,(H,23,24);2*1H/t15-,16+,18-,19-;;/m0../s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride has a molecular weight of 416.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methyl-2-pyridinyl)acetamide;dihydrochloride is sourced from PubChem (CID 172911591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).