10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

C30H40ClN5O3 — CID 162631761

About 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione

10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (PubChem CID 162631761) has the molecular formula C30H40ClN5O3 and a molecular weight of 554.14 g/mol. Its IUPAC name is 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.

Molecular Properties

• Compound Name: 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
• PubChem CID: 162631761
• Molecular Formula: C30H40ClN5O3
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.28
• IUPAC Name: 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione
• SMILES: CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccncc2Cl)CC1=O
• InChI: InChI=1S/C30H40ClN5O3/c1-22(2)12-17-36-20-27(37)34-30(13-7-9-23-8-3-4-10-25(23)30)29(39)33-14-5-6-16-35(21-28(36)38)19-24-11-15-32-18-26(24)31/h3-4,8,10-11,15,18,22H,5-7,9,12-14,16-17,19-21H2,1-2H3,(H,33,39)(H,34,37)
• InChIKey: ZXFXLZIQQZLTPU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?

The IUPAC name of 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione (CID 162631761) is 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione.

What is the SMILES notation for 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?

The canonical SMILES for 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is CC(C)CCN1CC(=O)NC2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccncc2Cl)CC1=O.

What is the InChIKey of 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?

The InChIKey is ZXFXLZIQQZLTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3/c1-22(2)12-17-36-20-27(37)34-30(13-7-9-23-8-3-4-10-25(23)30)29(39)33-14-5-6-16-35(21-28(36)38)19-24-11-15-32-18-26(24)31/h3-4,8,10-11,15,18,22H,5-7,9,12-14,16-17,19-21H2,1-2H3,(H,33,39)(H,34,37).

What are the key properties of 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione?

10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione has a molecular weight of 554.14 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3-chloro-4-pyridinyl)methyl]-7-(3-methylbutyl)spiro[1,4,7,10-tetrazacyclotetradecane-3,4'-2,3-dihydro-1H-naphthalene]-2,5,8-trione is sourced from PubChem (CID 162631761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).