1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C27H31N11O3 — CID 163232595

About 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163232595) has the molecular formula C27H31N11O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163232595
• Molecular Formula: C27H31N11O3
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3cc(-c4nnn(-c5ccccn5)n4)on3)n2)C1
• InChI: InChI=1S/C27H31N11O3/c1-2-26(39)37-9-5-6-20(18-37)29-22-14-19(17-36-10-12-40-13-11-36)15-23(30-22)31-24-16-21(41-34-24)27-32-35-38(33-27)25-7-3-4-8-28-25/h2-4,7-8,14-16,20H,1,5-6,9-13,17-18H2,(H2,29,30,31,34)/t20-/m0/s1
• InChIKey: QJODLCMNOOHTNI-FQEVSTJZSA-N
• XLogP: 2.27
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 163232595) is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3cc(-c4nnn(-c5ccccn5)n4)on3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QJODLCMNOOHTNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N11O3/c1-2-26(39)37-9-5-6-20(18-37)29-22-14-19(17-36-10-12-40-13-11-36)15-23(30-22)31-24-16-21(41-34-24)27-32-35-38(33-27)25-7-3-4-8-28-25/h2-4,7-8,14-16,20H,1,5-6,9-13,17-18H2,(H2,29,30,31,34)/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 557.62 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-pyridin-2-yltetrazol-5-yl)-1,2-oxazol-3-yl]amino]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163232595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).