1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one

C35H35Cl2N5O2 — CID 10627771

IUPAC1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35Cl2N5O2/c36-27-8-10-29-31(23-27)38-14-12-33(29)40-16-17-41(34-13-15-39-32-24-28(37)9-11-30(32)34)19-21-42(20-18-40)35(43)7-4-22-44-25-26-5-2-1-3-6-26/h1-3,5-6,8-15,23-24H,4,7,16-22,25H2
InChIKeySFKBJBVNYNJFSK-UHFFFAOYSA-N
MW628.60 g/mol
LogP7.24
Rot. Bonds8

About 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one

1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one (PubChem CID 10627771) has the molecular formula C35H35Cl2N5O2 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one
PubChem CID10627771
Molecular FormulaC35H35Cl2N5O2
Molecular Weight628.60 g/mol
Exact Mass627.22
IUPAC Name1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one
SMILESO=C(CCCOCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35Cl2N5O2/c36-27-8-10-29-31(23-27)38-14-12-33(29)40-16-17-41(34-13-15-39-32-24-28(37)9-11-30(32)34)19-21-42(20-18-40)35(43)7-4-22-44-25-26-5-2-1-3-6-26/h1-3,5-6,8-15,23-24H,4,7,16-22,25H2
InChIKeySFKBJBVNYNJFSK-UHFFFAOYSA-N
XLogP7.24
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one (CID 10627771) is 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one is O=C(CCCOCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one?
The InChIKey is SFKBJBVNYNJFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N5O2/c36-27-8-10-29-31(23-27)38-14-12-33(29)40-16-17-41(34-13-15-39-32-24-28(37)9-11-30(32)34)19-21-42(20-18-40)35(43)7-4-22-44-25-26-5-2-1-3-6-26/h1-3,5-6,8-15,23-24H,4,7,16-22,25H2.
What are the key properties of 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one?
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one has a molecular weight of 628.60 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 10627771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).