3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide

C38H38Cl2N6O4S — CID 66561715

IUPAC3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIInChI=1S/C38H38Cl2N6O4S/c1-3-16-45(17-4-2)38-42-22-34(40)35(43-38)30-15-13-26(19-32(30)37(48)46-23-27-9-6-5-8-25(27)18-28(46)21-41)36(47)44-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-20,22,28H,3-4,16-18,21,23,41H2,1-2H3,(H,44,47)/t28-/m0/s1
InChIKeyUQPZKEXXBOMPFF-NDEPHWFRSA-N
MW745.73 g/mol
LogP6.87
Rot. Bonds11

About 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide

3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide (PubChem CID 66561715) has the molecular formula C38H38Cl2N6O4S and a molecular weight of 745.73 g/mol. Its IUPAC name is 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide.

Molecular Properties

Compound Name3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide
PubChem CID66561715
Molecular FormulaC38H38Cl2N6O4S
Molecular Weight745.73 g/mol
Exact Mass744.21
IUPAC Name3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide
SMILESCCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIInChI=1S/C38H38Cl2N6O4S/c1-3-16-45(17-4-2)38-42-22-34(40)35(43-38)30-15-13-26(19-32(30)37(48)46-23-27-9-6-5-8-25(27)18-28(46)21-41)36(47)44-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-20,22,28H,3-4,16-18,21,23,41H2,1-2H3,(H,44,47)/t28-/m0/s1
InChIKeyUQPZKEXXBOMPFF-NDEPHWFRSA-N
XLogP6.87
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.73
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide?
The IUPAC name of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide (CID 66561715) is 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide.
What is the SMILES notation for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide?
The canonical SMILES for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide is CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1.
What is the InChIKey of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide?
The InChIKey is UQPZKEXXBOMPFF-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4S/c1-3-16-45(17-4-2)38-42-22-34(40)35(43-38)30-15-13-26(19-32(30)37(48)46-23-27-9-6-5-8-25(27)18-28(46)21-41)36(47)44-51(49,50)29-14-12-24-10-7-11-33(39)31(24)20-29/h5-15,19-20,22,28H,3-4,16-18,21,23,41H2,1-2H3,(H,44,47)/t28-/m0/s1.
What are the key properties of 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide?
3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide has a molecular weight of 745.73 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-(8-chloronaphthalen-2-yl)sulfonylbenzamide is sourced from PubChem (CID 66561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).