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

C19H27N5O3 — CID 126699949

IUPAC(2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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(N1CCC[C@@H](CO)C1)n3CCCO2)C(N)=O
InChIInChI=1S/C19H27N5O3/c1-12(18(20)26)21-14-8-15-17-16(9-14)27-7-3-6-24(17)19(22-15)23-5-2-4-13(10-23)11-25/h8-9,12-13,21,25H,2-7,10-11H2,1H3,(H2,20,26)/t12-,13+/m0/s1
InChIKeyQIHTXZBEIYQNSR-QWHCGFSZSA-N
MW373.46 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide (PubChem CID 126699949) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide
PubChem CID126699949
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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(N1CCC[C@@H](CO)C1)n3CCCO2)C(N)=O
InChIInChI=1S/C19H27N5O3/c1-12(18(20)26)21-14-8-15-17-16(9-14)27-7-3-6-24(17)19(22-15)23-5-2-4-13(10-23)11-25/h8-9,12-13,21,25H,2-7,10-11H2,1H3,(H2,20,26)/t12-,13+/m0/s1
InChIKeyQIHTXZBEIYQNSR-QWHCGFSZSA-N
XLogP1.31
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]propanamide (CID 126699949) is (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-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(N1CCC[C@@H](CO)C1)n3CCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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 QIHTXZBEIYQNSR-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-12(18(20)26)21-14-8-15-17-16(9-14)27-7-3-6-24(17)19(22-15)23-5-2-4-13(10-23)11-25/h8-9,12-13,21,25H,2-7,10-11H2,1H3,(H2,20,26)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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-[(3R)-3-(hydroxymethyl)piperidin-1-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 373.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3R)-3-(hydroxymethyl)piperidin-1-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 126699949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).