[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

C31H40N4O2 — CID 170012378

IUPAC[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC/C(=C/C1CC1)c1cc(-c2cc3c(c([C@@H]4CCCN4)c2)CN(C(=O)N2CCOC[C@@H]2C)CC3)cnc1C
InChIInChI=1S/C31H40N4O2/c1-20(13-23-6-7-23)27-16-26(17-33-22(27)3)25-14-24-8-10-34(31(36)35-11-12-37-19-21(35)2)18-29(24)28(15-25)30-5-4-9-32-30/h13-17,21,23,30,32H,4-12,18-19H2,1-3H3/b20-13-/t21-,30-/m0/s1
InChIKeyVRSQFUDPTRIABT-JNRQLTBTSA-N
MW500.69 g/mol
LogP5.49
Rot. Bonds4

About [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 170012378) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID170012378
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC/C(=C/C1CC1)c1cc(-c2cc3c(c([C@@H]4CCCN4)c2)CN(C(=O)N2CCOC[C@@H]2C)CC3)cnc1C
InChIInChI=1S/C31H40N4O2/c1-20(13-23-6-7-23)27-16-26(17-33-22(27)3)25-14-24-8-10-34(31(36)35-11-12-37-19-21(35)2)18-29(24)28(15-25)30-5-4-9-32-30/h13-17,21,23,30,32H,4-12,18-19H2,1-3H3/b20-13-/t21-,30-/m0/s1
InChIKeyVRSQFUDPTRIABT-JNRQLTBTSA-N
XLogP5.49
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 170012378) is [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is C/C(=C/C1CC1)c1cc(-c2cc3c(c([C@@H]4CCCN4)c2)CN(C(=O)N2CCOC[C@@H]2C)CC3)cnc1C.
What is the InChIKey of [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is VRSQFUDPTRIABT-JNRQLTBTSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-20(13-23-6-7-23)27-16-26(17-33-22(27)3)25-14-24-8-10-34(31(36)35-11-12-37-19-21(35)2)18-29(24)28(15-25)30-5-4-9-32-30/h13-17,21,23,30,32H,4-12,18-19H2,1-3H3/b20-13-/t21-,30-/m0/s1.
What are the key properties of [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 500.69 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[(Z)-1-cyclopropylprop-1-en-2-yl]-6-methyl-3-pyridinyl]-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 170012378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).