(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C34H40N5O6P — CID 72550807

IUPAC(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/m0/s1
InChIKeyYIXUXJDCYJOAHT-WKRVVKTRSA-N
MW645.70 g/mol
LogP6.49
Rot. Bonds7

About (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 72550807) has the molecular formula C34H40N5O6P and a molecular weight of 645.70 g/mol. Its IUPAC name is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID72550807
Molecular FormulaC34H40N5O6P
Molecular Weight645.70 g/mol
Exact Mass645.27
IUPAC Name(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
InChIInChI=1S/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/m0/s1
InChIKeyYIXUXJDCYJOAHT-WKRVVKTRSA-N
XLogP6.49
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 72550807) is (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is CCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2.
What is the InChIKey of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is YIXUXJDCYJOAHT-WKRVVKTRSA-N. The full InChI is InChI=1S/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 645.70 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-7-diethoxyphosphoryl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 72550807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).