3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

C34H49N4O5P — CID 122430100

IUPAC3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCN1c2cc3oc(=O)c(CC(=O)N4CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC4)c(C)c3cc2C(C)=CC1(C)C
InChIInChI=1S/C34H49N4O5P/c1-10-37-30-20-31-28(18-27(30)24(6)21-34(37,8)9)25(7)29(33(40)42-31)19-32(39)36-15-12-26(13-16-36)43-44(41-17-11-14-35)38(22(2)3)23(4)5/h18,20-23,26H,10-13,15-17,19H2,1-9H3
InChIKeyIRSQDACQZAMEMB-UHFFFAOYSA-N
MW624.76 g/mol
LogP6.95
Rot. Bonds11

About 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 122430100) has the molecular formula C34H49N4O5P and a molecular weight of 624.76 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID122430100
Molecular FormulaC34H49N4O5P
Molecular Weight624.76 g/mol
Exact Mass624.34
IUPAC Name3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCN1c2cc3oc(=O)c(CC(=O)N4CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC4)c(C)c3cc2C(C)=CC1(C)C
InChIInChI=1S/C34H49N4O5P/c1-10-37-30-20-31-28(18-27(30)24(6)21-34(37,8)9)25(7)29(33(40)42-31)19-32(39)36-15-12-26(13-16-36)43-44(41-17-11-14-35)38(22(2)3)23(4)5/h18,20-23,26H,10-13,15-17,19H2,1-9H3
InChIKeyIRSQDACQZAMEMB-UHFFFAOYSA-N
XLogP6.95
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[di(propan-2-yl)amino]-[1-[2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
CID 122430101
3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
CID 88564517
3-[[di(propan-2-yl)amino]-[1-[2-[3-(ethylamino)-2,7-dimethyl-6-oxoxanthen-9-yl]benzoyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
CID 118347501
[3-(2-ethoxy-2-oxoethyl)-9-ethyl-4,8,8-trimethyl-2-oxopyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 122423687
3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153320620
3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 159875678
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3,5-dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)furo[3,2-g]chromen-7-one
CID 4914333
(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid
CID 40816082
7-methoxy-4-methyl-3-[2-oxo-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl]chromen-2-one
CID 171916429
[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-hexadecoxyoxolan-2-yl]methyl-methylboranyl] hypoiodite;ethane
CID 156737474
[4-[2-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-2-oxoethyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 22672509

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (CID 122430100) is 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is CCN1c2cc3oc(=O)c(CC(=O)N4CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC4)c(C)c3cc2C(C)=CC1(C)C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is IRSQDACQZAMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N4O5P/c1-10-37-30-20-31-28(18-27(30)24(6)21-34(37,8)9)25(7)29(33(40)42-31)19-32(39)36-15-12-26(13-16-36)43-44(41-17-11-14-35)38(22(2)3)23(4)5/h18,20-23,26H,10-13,15-17,19H2,1-9H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 624.76 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[1-[2-(9-ethyl-4,6,8,8-tetramethyl-2-oxopyrano[3,2-g]quinolin-3-yl)acetyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 122430100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).