oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone

C17H24N4O3 — CID 57495345

IUPACoxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C17H24N4O3/c22-17(12-3-7-23-8-4-12)21-6-2-13(10-21)24-16-14-9-18-5-1-15(14)19-11-20-16/h11-13,18H,1-10H2/t13-/m0/s1
InChIKeyBSHGZNTUVTVKKG-ZDUSSCGKSA-N
MW332.40 g/mol
LogP0.53
Rot. Bonds3

About oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone

oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone (PubChem CID 57495345) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone
PubChem CID57495345
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nameoxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C17H24N4O3/c22-17(12-3-7-23-8-4-12)21-6-2-13(10-21)24-16-14-9-18-5-1-15(14)19-11-20-16/h11-13,18H,1-10H2/t13-/m0/s1
InChIKeyBSHGZNTUVTVKKG-ZDUSSCGKSA-N
XLogP0.53
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone (CID 57495345) is oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone is O=C(C1CCOCC1)N1CC[C@H](Oc2ncnc3c2CNCC3)C1.
What is the InChIKey of oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone?
The InChIKey is BSHGZNTUVTVKKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-17(12-3-7-23-8-4-12)21-6-2-13(10-21)24-16-14-9-18-5-1-15(14)19-11-20-16/h11-13,18H,1-10H2/t13-/m0/s1.
What are the key properties of oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone?
oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone has a molecular weight of 332.40 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57495345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).