N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide

C41H46N12O5 — CID 144714908

About N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide

N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide (PubChem CID 144714908) has the molecular formula C41H46N12O5 and a molecular weight of 786.90 g/mol. Its IUPAC name is N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 144714908
• Molecular Formula: C41H46N12O5
• Molecular Weight: 786.90 g/mol
• Exact Mass: 786.37
• IUPAC Name: N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)NCC3.C=CC(=O)NC1COCC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)NCC3
• InChI: InChI=1S/C21H24N6O2.C20H22N6O3/c1-2-16(28)24-13-4-3-5-14(13)26-21-23-10-11-6-7-12-17-15(8-9-22-20(17)29)25-19(12)18(11)27-21;1-2-15(27)23-13-8-29-9-14(13)25-20-22-7-10-3-4-11-16-12(5-6-21-19(16)28)24-18(11)17(10)26-20/h2,10,13-14,25H,1,3-9H2,(H,22,29)(H,24,28)(H,23,26,27);2,7,13-14,24H,1,3-6,8-9H2,(H,21,28)(H,23,27)(H,22,25,26)
• InChIKey: LATYITZPAGNFKY-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 232.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.90
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide (CID 144714908) is N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide.

What is the SMILES notation for N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide?

The canonical SMILES for N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1CCCC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)NCC3.C=CC(=O)NC1COCC1Nc1ncc2c(n1)-c1[nH]c3c(c1CC2)C(=O)NCC3.

What is the InChIKey of N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide?

The InChIKey is LATYITZPAGNFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C20H22N6O3/c1-2-16(28)24-13-4-3-5-14(13)26-21-23-10-11-6-7-12-17-15(8-9-22-20(17)29)25-19(12)18(11)27-21;1-2-15(27)23-13-8-29-9-14(13)25-20-22-7-10-3-4-11-16-12(5-6-21-19(16)28)24-18(11)17(10)26-20/h2,10,13-14,25H,1,3-9H2,(H,22,29)(H,24,28)(H,23,26,27);2,7,13-14,24H,1,3-6,8-9H2,(H,21,28)(H,23,27)(H,22,25,26).

What are the key properties of N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide?

N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 786.90 g/mol, XLogP of 1.83, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]cyclopentyl]prop-2-enamide;N-[4-[(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 144714908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).