(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate

C27H29N7O4 — CID 164734346

IUPAC(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(N[C@@H]2CC[C@H](NC(=O)OCc3nccn3C)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C27H29N7O4/c1-16-21-13-17(20-7-8-29-25-24(20)36-11-12-37-25)3-6-22(21)33-26(30-16)31-18-4-5-19(14-18)32-27(35)38-15-23-28-9-10-34(23)2/h3,6-10,13,18-19H,4-5,11-12,14-15H2,1-2H3,(H,32,35)(H,30,31,33)/t18-,19+/m1/s1
InChIKeyCSBWGQRUCVYOFE-MOPGFXCFSA-N
MW515.57 g/mol
LogP3.76
Rot. Bonds6

About (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate

(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 164734346) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
PubChem CID164734346
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
SMILESCc1nc(N[C@@H]2CC[C@H](NC(=O)OCc3nccn3C)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12
InChIInChI=1S/C27H29N7O4/c1-16-21-13-17(20-7-8-29-25-24(20)36-11-12-37-25)3-6-22(21)33-26(30-16)31-18-4-5-19(14-18)32-27(35)38-15-23-28-9-10-34(23)2/h3,6-10,13,18-19H,4-5,11-12,14-15H2,1-2H3,(H,32,35)(H,30,31,33)/t18-,19+/m1/s1
InChIKeyCSBWGQRUCVYOFE-MOPGFXCFSA-N
XLogP3.76
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate (CID 164734346) is (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate is Cc1nc(N[C@@H]2CC[C@H](NC(=O)OCc3nccn3C)C2)nc2ccc(-c3ccnc4c3OCCO4)cc12.
What is the InChIKey of (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is CSBWGQRUCVYOFE-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-16-21-13-17(20-7-8-29-25-24(20)36-11-12-37-25)3-6-22(21)33-26(30-16)31-18-4-5-19(14-18)32-27(35)38-15-23-28-9-10-34(23)2/h3,6-10,13,18-19H,4-5,11-12,14-15H2,1-2H3,(H,32,35)(H,30,31,33)/t18-,19+/m1/s1.
What are the key properties of (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate?
(1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 515.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 164734346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).