2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide

C33H47N5O4S — CID 145396002

IUPAC2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide
SMILESCC(C)(C)C.CCCCC(=O)N(C)CCC(OCc1cccc(N2CCN(C)c3[nH]c(=O)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C28H35N5O4S.C5H12/c1-4-5-11-25(34)31(2)13-12-23(24-10-7-16-38-24)37-19-20-8-6-9-21(17-20)33-15-14-32(3)26-22(27(33)35)18-29-28(36)30-26;1-5(2,3)4/h6-10,16-18,23H,4-5,11-15,19H2,1-3H3,(H,29,30,36);1-4H3
InChIKeyHVFQPQNQRDUFRG-UHFFFAOYSA-N
MW609.84 g/mol
LogP6.28
Rot. Bonds11

About 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide

2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide (PubChem CID 145396002) has the molecular formula C33H47N5O4S and a molecular weight of 609.84 g/mol. Its IUPAC name is 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide.

Molecular Properties

Compound Name2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide
PubChem CID145396002
Molecular FormulaC33H47N5O4S
Molecular Weight609.84 g/mol
Exact Mass609.33
IUPAC Name2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide
SMILESCC(C)(C)C.CCCCC(=O)N(C)CCC(OCc1cccc(N2CCN(C)c3[nH]c(=O)ncc3C2=O)c1)c1cccs1
InChIInChI=1S/C28H35N5O4S.C5H12/c1-4-5-11-25(34)31(2)13-12-23(24-10-7-16-38-24)37-19-20-8-6-9-21(17-20)33-15-14-32(3)26-22(27(33)35)18-29-28(36)30-26;1-5(2,3)4/h6-10,16-18,23H,4-5,11-15,19H2,1-3H3,(H,29,30,36);1-4H3
InChIKeyHVFQPQNQRDUFRG-UHFFFAOYSA-N
XLogP6.28
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide?
The IUPAC name of 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide (CID 145396002) is 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide.
What is the SMILES notation for 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide?
The canonical SMILES for 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide is CC(C)(C)C.CCCCC(=O)N(C)CCC(OCc1cccc(N2CCN(C)c3[nH]c(=O)ncc3C2=O)c1)c1cccs1.
What is the InChIKey of 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide?
The InChIKey is HVFQPQNQRDUFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S.C5H12/c1-4-5-11-25(34)31(2)13-12-23(24-10-7-16-38-24)37-19-20-8-6-9-21(17-20)33-15-14-32(3)26-22(27(33)35)18-29-28(36)30-26;1-5(2,3)4/h6-10,16-18,23H,4-5,11-15,19H2,1-3H3,(H,29,30,36);1-4H3.
What are the key properties of 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide?
2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide has a molecular weight of 609.84 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide is sourced from PubChem (CID 145396002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).