6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C27H37N5 — CID 54670097

IUPAC6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(c2cccc(N4CCCC4)n2)C3)C1
InChIInChI=1S/C27H37N5/c1-21-6-5-15-32(21)25-12-17-30(20-25)24-10-9-23-19-31(16-11-22(23)18-24)27-8-4-7-26(28-27)29-13-2-3-14-29/h4,7-10,18,21,25H,2-3,5-6,11-17,19-20H2,1H3/t21-,25-/m0/s1
InChIKeyCCLTYVYCGZZFEJ-OFVILXPXSA-N
MW431.63 g/mol
LogP4.31
Rot. Bonds4

About 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 54670097) has the molecular formula C27H37N5 and a molecular weight of 431.63 g/mol. Its IUPAC name is 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID54670097
Molecular FormulaC27H37N5
Molecular Weight431.63 g/mol
Exact Mass431.30
IUPAC Name6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(c2cccc(N4CCCC4)n2)C3)C1
InChIInChI=1S/C27H37N5/c1-21-6-5-15-32(21)25-12-17-30(20-25)24-10-9-23-19-31(16-11-22(23)18-24)27-8-4-7-26(28-27)29-13-2-3-14-29/h4,7-10,18,21,25H,2-3,5-6,11-17,19-20H2,1H3/t21-,25-/m0/s1
InChIKeyCCLTYVYCGZZFEJ-OFVILXPXSA-N
XLogP4.31
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 71293965
(4-fluorophenyl)-[6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 54596902
1-(3-methylphenyl)-3-(2-methylpyrrolidin-1-yl)pyrrolidine
CID 141288740
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
2-methyl-6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]pyridin-3-amine
CID 67480379
2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]quinoline
CID 133396296
4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]benzamide
CID 67137204
[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
CID 67403733
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclopentanecarboxamide
CID 25264794
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67136858
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide
CID 72547214
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 54670097) is 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is C[C@H]1CCCN1[C@H]1CCN(c2ccc3c(c2)CCN(c2cccc(N4CCCC4)n2)C3)C1.
What is the InChIKey of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CCLTYVYCGZZFEJ-OFVILXPXSA-N. The full InChI is InChI=1S/C27H37N5/c1-21-6-5-15-32(21)25-12-17-30(20-25)24-10-9-23-19-31(16-11-22(23)18-24)27-8-4-7-26(28-27)29-13-2-3-14-29/h4,7-10,18,21,25H,2-3,5-6,11-17,19-20H2,1H3/t21-,25-/m0/s1.
What are the key properties of 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 431.63 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(6-pyrrolidin-1-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 54670097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).