N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

C33H38ClN7O4 — CID 155695942

About N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 155695942) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 155695942
• Molecular Formula: C33H38ClN7O4
• Molecular Weight: 632.17 g/mol
• Exact Mass: 631.27
• IUPAC Name: N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)cc3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1
• InChI: InChI=1S/C33H38ClN7O4/c1-3-33(42)38-26-15-27(30(43-2)16-29(26)39-11-8-23(9-12-39)40-18-25-14-24(40)19-44-25)37-31-17-32(36-20-35-31)41-28(10-13-45-41)21-4-6-22(34)7-5-21/h3-7,15-17,20,23-25,28H,1,8-14,18-19H2,2H3,(H,38,42)(H,35,36,37)/t24-,25-,28-/m1/s1
• InChIKey: QUCDWLZCJBGISE-INNMJMHTSA-N
• XLogP: 5.33
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.17
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 155695942) is N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3ccc(Cl)cc3)ncn2)c(OC)cc1N1CCC(N2C[C@H]3C[C@@H]2CO3)CC1.

What is the InChIKey of N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is QUCDWLZCJBGISE-INNMJMHTSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-3-33(42)38-26-15-27(30(43-2)16-29(26)39-11-8-23(9-12-39)40-18-25-14-24(40)19-44-25)37-31-17-32(36-20-35-31)41-28(10-13-45-41)21-4-6-22(34)7-5-21/h3-7,15-17,20,23-25,28H,1,8-14,18-19H2,2H3,(H,38,42)(H,35,36,37)/t24-,25-,28-/m1/s1.

What are the key properties of N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 632.17 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[(3R)-3-(4-chlorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155695942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).