[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone

C28H41N5O5 — CID 170029714

IUPAC[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Oc1cc(C(=O)N2CCOCC2)nc(-c2noc3c2CCCCCCCCOC3)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H41N5O5/c1-20(23-11-9-12-32(23)2)37-25-18-22(28(34)33-13-16-35-17-14-33)29-27(30-25)26-21-10-7-5-3-4-6-8-15-36-19-24(21)38-31-26/h18,20,23H,3-17,19H2,1-2H3/t20-,23-/m0/s1
InChIKeyZFSCHDZDDQYKNX-REWPJTCUSA-N
MW527.67 g/mol
LogP3.88
Rot. Bonds5

About [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone

[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 170029714) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone
PubChem CID170029714
Molecular FormulaC28H41N5O5
Molecular Weight527.67 g/mol
Exact Mass527.31
IUPAC Name[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Oc1cc(C(=O)N2CCOCC2)nc(-c2noc3c2CCCCCCCCOC3)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H41N5O5/c1-20(23-11-9-12-32(23)2)37-25-18-22(28(34)33-13-16-35-17-14-33)29-27(30-25)26-21-10-7-5-3-4-6-8-15-36-19-24(21)38-31-26/h18,20,23H,3-17,19H2,1-2H3/t20-,23-/m0/s1
InChIKeyZFSCHDZDDQYKNX-REWPJTCUSA-N
XLogP3.88
TPSA103.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone (CID 170029714) is [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone is C[C@H](Oc1cc(C(=O)N2CCOCC2)nc(-c2noc3c2CCCCCCCCOC3)n1)[C@@H]1CCCN1C.
What is the InChIKey of [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is ZFSCHDZDDQYKNX-REWPJTCUSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-20(23-11-9-12-32(23)2)37-25-18-22(28(34)33-13-16-35-17-14-33)29-27(30-25)26-21-10-7-5-3-4-6-8-15-36-19-24(21)38-31-26/h18,20,23H,3-17,19H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone?
[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 527.67 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 170029714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).