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

C36H53N4O5P — CID 122430101

IUPAC3-[[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
SMILESCc1c(CC(=O)N2CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C36H53N4O5P/c1-23(2)40(24(3)4)46(43-20-10-15-37)45-26-11-16-38(17-12-26)30(41)22-28-25(5)27-21-29-32-31(33(27)44-34(28)42)36(8,9)14-19-39(32)18-13-35(29,6)7/h21,23-24,26H,10-14,16-20,22H2,1-9H3
InChIKeyYOLMVNJQCAWIRM-UHFFFAOYSA-N
MW652.82 g/mol
LogP7.10
Rot. Bonds10

About 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

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 (PubChem CID 122430101) has the molecular formula C36H53N4O5P and a molecular weight of 652.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID122430101
Molecular FormulaC36H53N4O5P
Molecular Weight652.82 g/mol
Exact Mass652.38
IUPAC Name3-[[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
SMILESCc1c(CC(=O)N2CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C36H53N4O5P/c1-23(2)40(24(3)4)46(43-20-10-15-37)45-26-11-16-38(17-12-26)30(41)22-28-25(5)27-21-29-32-31(33(27)44-34(28)42)36(8,9)14-19-39(32)18-13-35(29,6)7/h21,23-24,26H,10-14,16-20,22H2,1-9H3
InChIKeyYOLMVNJQCAWIRM-UHFFFAOYSA-N
XLogP7.10
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)N2CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 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?
The InChIKey is YOLMVNJQCAWIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N4O5P/c1-23(2)40(24(3)4)46(43-20-10-15-37)45-26-11-16-38(17-12-26)30(41)22-28-25(5)27-21-29-32-31(33(27)44-34(28)42)36(8,9)14-19-39(32)18-13-35(29,6)7/h21,23-24,26H,10-14,16-20,22H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 652.82 g/mol, XLogP of 7.10, 10 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-(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 is sourced from PubChem (CID 122430101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).