N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide

C43H46N4O6 — CID 161242622

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)N(C[C@@H]1COC(C)(C)O1)c1ccc(C(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C43H46N4O6/c1-29(48)12-6-4-5-7-19-38(50)47(27-35-28-52-43(2,3)53-35)34-22-20-30(21-23-34)39(37(49)26-33-15-8-13-31-16-10-24-44-40(31)33)42(51)46-36-18-9-14-32-17-11-25-45-41(32)36/h8-11,13-18,20-25,35,39H,4-7,12,19,26-28H2,1-3H3,(H,46,51)/t35-,39?/m1/s1
InChIKeyGIEBRNULDATXKZ-QQKHLPPFSA-N
MW714.86 g/mol
LogP7.73
Rot. Bonds16

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide (PubChem CID 161242622) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide
PubChem CID161242622
Molecular FormulaC43H46N4O6
Molecular Weight714.86 g/mol
Exact Mass714.34
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide
SMILESCC(=O)CCCCCCC(=O)N(C[C@@H]1COC(C)(C)O1)c1ccc(C(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C43H46N4O6/c1-29(48)12-6-4-5-7-19-38(50)47(27-35-28-52-43(2,3)53-35)34-22-20-30(21-23-34)39(37(49)26-33-15-8-13-31-16-10-24-44-40(31)33)42(51)46-36-18-9-14-32-17-11-25-45-41(32)36/h8-11,13-18,20-25,35,39H,4-7,12,19,26-28H2,1-3H3,(H,46,51)/t35-,39?/m1/s1
InChIKeyGIEBRNULDATXKZ-QQKHLPPFSA-N
XLogP7.73
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide with MolForge

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Related Compounds

CID 54673394
CID 54673394
CID 168336601
CID 168336601
CID 157446049
CID 157446049
CID 157521593
CID 157521593
CID 157521594
CID 157521594
CID 157870399
CID 157870399
CID 160444088
CID 160444088
CID 54673048
CID 54673048
CID 54673392
CID 54673392
CID 54673393
CID 54673393
CID 54673565
CID 54673565
CID 54673880
CID 54673880

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide (CID 161242622) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide is CC(=O)CCCCCCC(=O)N(C[C@@H]1COC(C)(C)O1)c1ccc(C(C(=O)Cc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide?
The InChIKey is GIEBRNULDATXKZ-QQKHLPPFSA-N. The full InChI is InChI=1S/C43H46N4O6/c1-29(48)12-6-4-5-7-19-38(50)47(27-35-28-52-43(2,3)53-35)34-22-20-30(21-23-34)39(37(49)26-33-15-8-13-31-16-10-24-44-40(31)33)42(51)46-36-18-9-14-32-17-11-25-45-41(32)36/h8-11,13-18,20-25,35,39H,4-7,12,19,26-28H2,1-3H3,(H,46,51)/t35-,39?/m1/s1.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide has a molecular weight of 714.86 g/mol, XLogP of 7.73, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[4-[1,3-dioxo-4-quinolin-8-yl-1-(quinolin-8-ylamino)butan-2-yl]phenyl]-8-oxononanamide is sourced from PubChem (CID 161242622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).