[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C25H39N5O2 — CID 172667929

IUPAC[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N3C[C@H]4C[C@@H](N(C)C)[C@H](OCC5CC5)C[C@H]4C3)c2)CC1
InChIInChI=1S/C25H39N5O2/c1-27(2)22-12-20-15-30(16-21(20)13-23(22)32-17-18-4-5-18)24-14-19(6-7-26-24)25(31)29-10-8-28(3)9-11-29/h6-7,14,18,20-23H,4-5,8-13,15-17H2,1-3H3/t20-,21+,22-,23-/m1/s1
InChIKeyICLLBQQGWNFXBC-KAOXLYBCSA-N
MW441.62 g/mol
LogP2.04
Rot. Bonds6

About [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 172667929) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID172667929
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(N3C[C@H]4C[C@@H](N(C)C)[C@H](OCC5CC5)C[C@H]4C3)c2)CC1
InChIInChI=1S/C25H39N5O2/c1-27(2)22-12-20-15-30(16-21(20)13-23(22)32-17-18-4-5-18)24-14-19(6-7-26-24)25(31)29-10-8-28(3)9-11-29/h6-7,14,18,20-23H,4-5,8-13,15-17H2,1-3H3/t20-,21+,22-,23-/m1/s1
InChIKeyICLLBQQGWNFXBC-KAOXLYBCSA-N
XLogP2.04
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 172667929) is [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(N3C[C@H]4C[C@@H](N(C)C)[C@H](OCC5CC5)C[C@H]4C3)c2)CC1.
What is the InChIKey of [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ICLLBQQGWNFXBC-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-27(2)22-12-20-15-30(16-21(20)13-23(22)32-17-18-4-5-18)24-14-19(6-7-26-24)25(31)29-10-8-28(3)9-11-29/h6-7,14,18,20-23H,4-5,8-13,15-17H2,1-3H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 441.62 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 172667929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).