1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C26H29ClN6O3 — CID 131935020

IUPAC1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccncc1Cl)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C26H29ClN6O3/c27-23-17-28-10-7-22(23)24(34)32-13-8-26(9-14-32)16-20-18-33(31-30-20)12-1-15-36-21-4-2-19(3-5-21)6-11-29-25(26)35/h2-5,7,10,17-18H,1,6,8-9,11-16H2,(H,29,35)
InChIKeyKOXDQDFSKFIZBZ-UHFFFAOYSA-N
MW509.01 g/mol
LogP2.93
Rot. Bonds1

About 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131935020) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131935020
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccncc1Cl)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C26H29ClN6O3/c27-23-17-28-10-7-22(23)24(34)32-13-8-26(9-14-32)16-20-18-33(31-30-20)12-1-15-36-21-4-2-19(3-5-21)6-11-29-25(26)35/h2-5,7,10,17-18H,1,6,8-9,11-16H2,(H,29,35)
InChIKeyKOXDQDFSKFIZBZ-UHFFFAOYSA-N
XLogP2.93
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131935020) is 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C(c1ccncc1Cl)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.
What is the InChIKey of 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is KOXDQDFSKFIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c27-23-17-28-10-7-22(23)24(34)32-13-8-26(9-14-32)16-20-18-33(31-30-20)12-1-15-36-21-4-2-19(3-5-21)6-11-29-25(26)35/h2-5,7,10,17-18H,1,6,8-9,11-16H2,(H,29,35).
What are the key properties of 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 509.01 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloropyridine-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).