(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide

C23H22N6O2 — CID 175082137

IUPAC(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c(-c4ccc5ncncc5c4)[nH]c3c1)NCCO2)C1CC1
InChIInChI=1S/C23H22N6O2/c24-23(30)21(12-1-2-12)28-15-8-17-19-18(9-15)31-6-5-26-22(19)20(29-17)13-3-4-16-14(7-13)10-25-11-27-16/h3-4,7-12,21,26,28-29H,1-2,5-6H2,(H2,24,30)/t21-/m0/s1
InChIKeyXRMGTIFECMYBEN-NRFANRHFSA-N
MW414.47 g/mol
LogP3.26
Rot. Bonds5

About (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide

(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide (PubChem CID 175082137) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide
PubChem CID175082137
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c(-c4ccc5ncncc5c4)[nH]c3c1)NCCO2)C1CC1
InChIInChI=1S/C23H22N6O2/c24-23(30)21(12-1-2-12)28-15-8-17-19-18(9-15)31-6-5-26-22(19)20(29-17)13-3-4-16-14(7-13)10-25-11-27-16/h3-4,7-12,21,26,28-29H,1-2,5-6H2,(H2,24,30)/t21-/m0/s1
InChIKeyXRMGTIFECMYBEN-NRFANRHFSA-N
XLogP3.26
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(2-amino-7-chloro-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 175080071
2-[4-[6-[[(S)-carboxy(cyclopropyl)methyl]amino]-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 175082804
(2S)-2-cyclopropyl-2-[(2-quinazolin-7-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126700673
(2S)-2-cyclopropyl-2-[(2-pyridin-4-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]acetamide
CID 126701249
(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 126700785
(2S)-2-[[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]oxy]propanoic acid
CID 175086668
(2S)-2-cyclopropyl-2-[[2-(3-oxo-1,2-dihydroisoindol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700671
(2S)-2-cyclopropyl-2-[[2-(1-methyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]acetamide
CID 126700497
6-bromo-2-(4-iodophenyl)-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 175085088
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide
CID 126673821
2-cyclopropyl-2-(pyrimidin-4-ylamino)acetic acid
CID 62696167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide?
The IUPAC name of (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide (CID 175082137) is (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide.
What is the SMILES notation for (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide?
The canonical SMILES for (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide is NC(=O)[C@@H](Nc1cc2c3c(c(-c4ccc5ncncc5c4)[nH]c3c1)NCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide?
The InChIKey is XRMGTIFECMYBEN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-23(30)21(12-1-2-12)28-15-8-17-19-18(9-15)31-6-5-26-22(19)20(29-17)13-3-4-16-14(7-13)10-25-11-27-16/h3-4,7-12,21,26,28-29H,1-2,5-6H2,(H2,24,30)/t21-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide?
(2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide has a molecular weight of 414.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-[(2-quinazolin-6-yl-9-oxa-3,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl)amino]acetamide is sourced from PubChem (CID 175082137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).