3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one

C30H35N5O2 — CID 170002140

About 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one

3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one (PubChem CID 170002140) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
• PubChem CID: 170002140
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
• SMILES: O=C1NCCCCOCc2cc(ccc2N2CCCCC2)Nc2ncc(C3CC3)c(n2)-c2ccc1cc2
• InChI: InChI=1S/C30H35N5O2/c36-29-23-10-8-22(9-11-23)28-26(21-6-7-21)19-32-30(34-28)33-25-12-13-27(35-15-3-1-4-16-35)24(18-25)20-37-17-5-2-14-31-29/h8-13,18-19,21H,1-7,14-17,20H2,(H,31,36)(H,32,33,34)
• InChIKey: UGPOULJZBPSPLN-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?

The IUPAC name of 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one (CID 170002140) is 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one.

What is the SMILES notation for 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?

The canonical SMILES for 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one is O=C1NCCCCOCc2cc(ccc2N2CCCCC2)Nc2ncc(C3CC3)c(n2)-c2ccc1cc2.

What is the InChIKey of 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?

The InChIKey is UGPOULJZBPSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c36-29-23-10-8-22(9-11-23)28-26(21-6-7-21)19-32-30(34-28)33-25-12-13-27(35-15-3-1-4-16-35)24(18-25)20-37-17-5-2-14-31-29/h8-13,18-19,21H,1-7,14-17,20H2,(H,31,36)(H,32,33,34).

What are the key properties of 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one?

3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one has a molecular weight of 497.64 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-11-piperidin-1-yl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one is sourced from PubChem (CID 170002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).