3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C24H35N7O2 — CID 650537

IUPAC3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12
InChIInChI=1S/C24H35N7O2/c1-18-7-5-8-19-15-20(23(32)25-22(18)19)16-30(10-6-9-29-11-13-33-14-12-29)17-21-26-27-28-31(21)24(2,3)4/h5,7-8,15H,6,9-14,16-17H2,1-4H3,(H,25,32)
InChIKeyVMMKRTVHDQWXBI-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.30
Rot. Bonds8

About 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 650537) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID650537
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12
InChIInChI=1S/C24H35N7O2/c1-18-7-5-8-19-15-20(23(32)25-22(18)19)16-30(10-6-9-29-11-13-33-14-12-29)17-21-26-27-28-31(21)24(2,3)4/h5,7-8,15H,6,9-14,16-17H2,1-4H3,(H,25,32)
InChIKeyVMMKRTVHDQWXBI-UHFFFAOYSA-N
XLogP2.30
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 650537) is 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c12.
What is the InChIKey of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is VMMKRTVHDQWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-18-7-5-8-19-15-20(23(32)25-22(18)19)16-30(10-6-9-29-11-13-33-14-12-29)17-21-26-27-28-31(21)24(2,3)4/h5,7-8,15H,6,9-14,16-17H2,1-4H3,(H,25,32).
What are the key properties of 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 453.59 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 650537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).