(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

C23H22N6O2 — CID 126700673

IUPAC(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
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4cncnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H22N6O2/c24-22(30)20(13-2-3-13)27-16-9-18-21-19(10-16)31-7-1-6-29(21)23(28-18)14-4-5-15-11-25-12-26-17(15)8-14/h4-5,8-13,20,27H,1-3,6-7H2,(H2,24,30)/t20-/m0/s1
InChIKeyKFSSGXOIQTVCNB-FQEVSTJZSA-N
MW414.47 g/mol
LogP3.10
Rot. Bonds5

About (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

(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 (PubChem CID 126700673) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126700673
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(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
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4cncnc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H22N6O2/c24-22(30)20(13-2-3-13)27-16-9-18-21-19(10-16)31-7-1-6-29(21)23(28-18)14-4-5-15-11-25-12-26-17(15)8-14/h4-5,8-13,20,27H,1-3,6-7H2,(H2,24,30)/t20-/m0/s1
InChIKeyKFSSGXOIQTVCNB-FQEVSTJZSA-N
XLogP3.10
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1ccc4cncnc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (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?
The InChIKey is KFSSGXOIQTVCNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-22(30)20(13-2-3-13)27-16-9-18-21-19(10-16)31-7-1-6-29(21)23(28-18)14-4-5-15-11-25-12-26-17(15)8-14/h4-5,8-13,20,27H,1-3,6-7H2,(H2,24,30)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126700673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).