(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H32N2 — CID 106982028

IUPAC(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)C1(CN2CCC[C@H]3CCCC[C@H]32)CCNC1
InChIInChI=1S/C17H32N2/c1-14(2)17(9-10-18-12-17)13-19-11-5-7-15-6-3-4-8-16(15)19/h14-16,18H,3-13H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyCRTBWAHFTKBHRZ-YNPPLXCJSA-N
MW264.46 g/mol
LogP3.28
Rot. Bonds3

About (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 106982028) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID106982028
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCC(C)C1(CN2CCC[C@H]3CCCC[C@H]32)CCNC1
InChIInChI=1S/C17H32N2/c1-14(2)17(9-10-18-12-17)13-19-11-5-7-15-6-3-4-8-16(15)19/h14-16,18H,3-13H2,1-2H3/t15-,16-,17?/m1/s1
InChIKeyCRTBWAHFTKBHRZ-YNPPLXCJSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 106982028) is (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CC(C)C1(CN2CCC[C@H]3CCCC[C@H]32)CCNC1.
What is the InChIKey of (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is CRTBWAHFTKBHRZ-YNPPLXCJSA-N. The full InChI is InChI=1S/C17H32N2/c1-14(2)17(9-10-18-12-17)13-19-11-5-7-15-6-3-4-8-16(15)19/h14-16,18H,3-13H2,1-2H3/t15-,16-,17?/m1/s1.
What are the key properties of (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 264.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[(3-propan-2-ylpyrrolidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 106982028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).