(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide

C18H19N5O2 — CID 126700664

IUPAC(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide
SMILESC[C@H](Nc1cc2c3c(c1)nc(-c1cccnc1)n3CCCO2)C(N)=O
InChIInChI=1S/C18H19N5O2/c1-11(17(19)24)21-13-8-14-16-15(9-13)25-7-3-6-23(16)18(22-14)12-4-2-5-20-10-12/h2,4-5,8-11,21H,3,6-7H2,1H3,(H2,19,24)/t11-/m0/s1
InChIKeyRRCHOUNWPDHTLN-NSHDSACASA-N
MW337.38 g/mol
LogP2.17
Rot. Bonds4

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

(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide (PubChem CID 126700664) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide
PubChem CID126700664
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide
SMILESC[C@H](Nc1cc2c3c(c1)nc(-c1cccnc1)n3CCCO2)C(N)=O
InChIInChI=1S/C18H19N5O2/c1-11(17(19)24)21-13-8-14-16-15(9-13)25-7-3-6-23(16)18(22-14)12-4-2-5-20-10-12/h2,4-5,8-11,21H,3,6-7H2,1H3,(H2,19,24)/t11-/m0/s1
InChIKeyRRCHOUNWPDHTLN-NSHDSACASA-N
XLogP2.17
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide?
The IUPAC name of (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide (CID 126700664) is (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide.
What is the SMILES notation for (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide?
The canonical SMILES for (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide is C[C@H](Nc1cc2c3c(c1)nc(-c1cccnc1)n3CCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide?
The InChIKey is RRCHOUNWPDHTLN-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11(17(19)24)21-13-8-14-16-15(9-13)25-7-3-6-23(16)18(22-14)12-4-2-5-20-10-12/h2,4-5,8-11,21H,3,6-7H2,1H3,(H2,19,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide?
(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide has a molecular weight of 337.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide is sourced from PubChem (CID 126700664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).