(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione

C28H39N5O3 — CID 141263632

IUPAC(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione
SMILESCC1C[C@H]2CCC1CCOC(=O)NC1CCCC(CNC(=O)C2Nc2ccc3c(N)nccc3c2)C1
InChIInChI=1S/C28H39N5O3/c1-17-13-21-6-5-19(17)10-12-36-28(35)33-22-4-2-3-18(14-22)16-31-27(34)25(21)32-23-7-8-24-20(15-23)9-11-30-26(24)29/h7-9,11,15,17-19,21-22,25,32H,2-6,10,12-14,16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17?,18?,19?,21-,22?,25?/m1/s1
InChIKeyBNGBTCQMLACAMU-WGMYPNCPSA-N
MW493.65 g/mol
LogP4.45
Rot. Bonds2

About (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione

(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione (PubChem CID 141263632) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione.

Molecular Properties

Compound Name(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione
PubChem CID141263632
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione
SMILESCC1C[C@H]2CCC1CCOC(=O)NC1CCCC(CNC(=O)C2Nc2ccc3c(N)nccc3c2)C1
InChIInChI=1S/C28H39N5O3/c1-17-13-21-6-5-19(17)10-12-36-28(35)33-22-4-2-3-18(14-22)16-31-27(34)25(21)32-23-7-8-24-20(15-23)9-11-30-26(24)29/h7-9,11,15,17-19,21-22,25,32H,2-6,10,12-14,16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17?,18?,19?,21-,22?,25?/m1/s1
InChIKeyBNGBTCQMLACAMU-WGMYPNCPSA-N
XLogP4.45
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione?
The IUPAC name of (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione (CID 141263632) is (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione.
What is the SMILES notation for (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione?
The canonical SMILES for (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione is CC1C[C@H]2CCC1CCOC(=O)NC1CCCC(CNC(=O)C2Nc2ccc3c(N)nccc3c2)C1.
What is the InChIKey of (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione?
The InChIKey is BNGBTCQMLACAMU-WGMYPNCPSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-17-13-21-6-5-19(17)10-12-36-28(35)33-22-4-2-3-18(14-22)16-31-27(34)25(21)32-23-7-8-24-20(15-23)9-11-30-26(24)29/h7-9,11,15,17-19,21-22,25,32H,2-6,10,12-14,16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17?,18?,19?,21-,22?,25?/m1/s1.
What are the key properties of (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione?
(1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione has a molecular weight of 493.65 g/mol, XLogP of 4.45, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1-aminoisoquinolin-6-yl)amino]-17-methyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosane-3,12-dione is sourced from PubChem (CID 141263632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).