(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

C21H26N2O2 — CID 139598788

IUPAC(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCC(C)Oc1ccc2ccccc2c1CN1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C21H26N2O2/c1-14(2)25-20-8-7-15-5-3-4-6-18(15)19(20)13-23-11-16-9-21(24)22-10-17(16)12-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyCQCZODGJUWCASR-SJORKVTESA-N
MW338.45 g/mol
LogP3.19
Rot. Bonds4

About (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one

(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (PubChem CID 139598788) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
PubChem CID139598788
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
SMILESCC(C)Oc1ccc2ccccc2c1CN1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C21H26N2O2/c1-14(2)25-20-8-7-15-5-3-4-6-18(15)19(20)13-23-11-16-9-21(24)22-10-17(16)12-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
InChIKeyCQCZODGJUWCASR-SJORKVTESA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The IUPAC name of (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one (CID 139598788) is (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one.
What is the SMILES notation for (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The canonical SMILES for (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is CC(C)Oc1ccc2ccccc2c1CN1C[C@H]2CC(=O)NC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
The InChIKey is CQCZODGJUWCASR-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14(2)25-20-8-7-15-5-3-4-6-18(15)19(20)13-23-11-16-9-21(24)22-10-17(16)12-23/h3-8,14,16-17H,9-13H2,1-2H3,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one?
(3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one has a molecular weight of 338.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2-propan-2-yloxynaphthalen-1-yl)methyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one is sourced from PubChem (CID 139598788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).