3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile

C33H39N5O6 — CID 155562863

IUPAC3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C33H39N5O6/c1-20(2)44-24-17-26(31(42-7)35-19-24)30(25-14-22-13-21(18-34)9-10-27(22)36-32(25)43-8)33(39,11-12-38(3)4)23-15-28(40-5)37-29(16-23)41-6/h9-10,13-17,19-20,30,39H,11-12H2,1-8H3/t30-,33+/m0/s1
InChIKeyKUDOTPINGRXDIQ-BZKUTMRRSA-N
MW601.70 g/mol
LogP4.69
Rot. Bonds13

About 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile

3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155562863) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID155562863
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Name3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1
InChIInChI=1S/C33H39N5O6/c1-20(2)44-24-17-26(31(42-7)35-19-24)30(25-14-22-13-21(18-34)9-10-27(22)36-32(25)43-8)33(39,11-12-38(3)4)23-15-28(40-5)37-29(16-23)41-6/h9-10,13-17,19-20,30,39H,11-12H2,1-8H3/t30-,33+/m0/s1
InChIKeyKUDOTPINGRXDIQ-BZKUTMRRSA-N
XLogP4.69
TPSA132.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155562863) is 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1.
What is the InChIKey of 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is KUDOTPINGRXDIQ-BZKUTMRRSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-20(2)44-24-17-26(31(42-7)35-19-24)30(25-14-22-13-21(18-34)9-10-27(22)36-32(25)43-8)33(39,11-12-38(3)4)23-15-28(40-5)37-29(16-23)41-6/h9-10,13-17,19-20,30,39H,11-12H2,1-8H3/t30-,33+/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 601.70 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxy-1-(2-methoxy-5-propan-2-yloxy-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155562863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).