2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone

C28H31N5O2 — CID 145392607

IUPAC2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone
SMILESC[C@H]1C=CN(C)C(c2ccc3cnc(NCC(=O)c4ccnc(OC5CCNCC5)c4)cc3c2)=C1
InChIInChI=1S/C28H31N5O2/c1-19-8-12-33(2)25(13-19)20-3-4-22-17-31-27(15-23(22)14-20)32-18-26(34)21-5-11-30-28(16-21)35-24-6-9-29-10-7-24/h3-5,8,11-17,19,24,29H,6-7,9-10,18H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyNUGVWUXWIRYBRB-IBGZPJMESA-N
MW469.59 g/mol
LogP4.49
Rot. Bonds7

About 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone

2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone (PubChem CID 145392607) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone
PubChem CID145392607
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone
SMILESC[C@H]1C=CN(C)C(c2ccc3cnc(NCC(=O)c4ccnc(OC5CCNCC5)c4)cc3c2)=C1
InChIInChI=1S/C28H31N5O2/c1-19-8-12-33(2)25(13-19)20-3-4-22-17-31-27(15-23(22)14-20)32-18-26(34)21-5-11-30-28(16-21)35-24-6-9-29-10-7-24/h3-5,8,11-17,19,24,29H,6-7,9-10,18H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyNUGVWUXWIRYBRB-IBGZPJMESA-N
XLogP4.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone?
The IUPAC name of 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone (CID 145392607) is 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone?
The canonical SMILES for 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone is C[C@H]1C=CN(C)C(c2ccc3cnc(NCC(=O)c4ccnc(OC5CCNCC5)c4)cc3c2)=C1.
What is the InChIKey of 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone?
The InChIKey is NUGVWUXWIRYBRB-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-8-12-33(2)25(13-19)20-3-4-22-17-31-27(15-23(22)14-20)32-18-26(34)21-5-11-30-28(16-21)35-24-6-9-29-10-7-24/h3-5,8,11-17,19,24,29H,6-7,9-10,18H2,1-2H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone?
2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone has a molecular weight of 469.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4S)-1,4-dimethyl-4H-pyridin-2-yl]isoquinolin-3-yl]amino]-1-(2-piperidin-4-yloxy-4-pyridinyl)ethanone is sourced from PubChem (CID 145392607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).