4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile

C32H31N5O4 — CID 118413319

IUPAC4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile
SMILESCOc1cc(N2CCOCC2=O)ccc1-c1ccc(OC)c(-c2ccc3c(N[C@H](C)C4CC4)c(C#N)nnc3c2)c1
InChIInChI=1S/C32H31N5O4/c1-19(20-4-5-20)34-32-25-9-6-22(15-27(25)35-36-28(32)17-33)26-14-21(7-11-29(26)39-2)24-10-8-23(16-30(24)40-3)37-12-13-41-18-31(37)38/h6-11,14-16,19-20H,4-5,12-13,18H2,1-3H3,(H,34,35)/t19-/m1/s1
InChIKeyMFRXRTOMDITCGP-LJQANCHMSA-N
MW549.63 g/mol
LogP5.43
Rot. Bonds8

About 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile

4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile (PubChem CID 118413319) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile
PubChem CID118413319
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile
SMILESCOc1cc(N2CCOCC2=O)ccc1-c1ccc(OC)c(-c2ccc3c(N[C@H](C)C4CC4)c(C#N)nnc3c2)c1
InChIInChI=1S/C32H31N5O4/c1-19(20-4-5-20)34-32-25-9-6-22(15-27(25)35-36-28(32)17-33)26-14-21(7-11-29(26)39-2)24-10-8-23(16-30(24)40-3)37-12-13-41-18-31(37)38/h6-11,14-16,19-20H,4-5,12-13,18H2,1-3H3,(H,34,35)/t19-/m1/s1
InChIKeyMFRXRTOMDITCGP-LJQANCHMSA-N
XLogP5.43
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1-cyclopropylethylamino)-7-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cinnoline-3-carbonitrile
CID 78135824
4-(4-methoxy-3-propan-2-yloxyphenyl)morpholin-3-one
CID 165481667
7-(5-bromo-2-methoxyphenyl)-4-[[(1R)-1-cyclopropylethyl]amino]cinnoline-3-carboxamide;4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]cinnoline-3-carboxamide;1,3-oxazolidin-2-one
CID 159845808
4-[[(1R)-1-cyclopropylethyl]amino]-7-(1-methylpyrazol-4-yl)cinnoline-3-carbonitrile
CID 71061195
2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756333
4-(3,4,5-trimethoxyphenyl)morpholin-3-one
CID 165481703
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087
1-methyl-2-[4-(3-oxomorpholin-4-yl)phenyl]imidazole-4-carbonitrile
CID 69238133
4-(2-methoxy-4-methylphenyl)morpholin-3-one
CID 165482194
7-(4-bromophenyl)-4-(1-cyclopropylethylamino)cinnoline-3-carboxamide
CID 71060864
7,16-bis(2-methoxyphenyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 11016587
4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 118413318

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile?
The IUPAC name of 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile (CID 118413319) is 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile is COc1cc(N2CCOCC2=O)ccc1-c1ccc(OC)c(-c2ccc3c(N[C@H](C)C4CC4)c(C#N)nnc3c2)c1.
What is the InChIKey of 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile?
The InChIKey is MFRXRTOMDITCGP-LJQANCHMSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-19(20-4-5-20)34-32-25-9-6-22(15-27(25)35-36-28(32)17-33)26-14-21(7-11-29(26)39-2)24-10-8-23(16-30(24)40-3)37-12-13-41-18-31(37)38/h6-11,14-16,19-20H,4-5,12-13,18H2,1-3H3,(H,34,35)/t19-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile?
4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile has a molecular weight of 549.63 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclopropylethyl]amino]-7-[2-methoxy-5-[2-methoxy-4-(3-oxomorpholin-4-yl)phenyl]phenyl]cinnoline-3-carbonitrile is sourced from PubChem (CID 118413319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).