(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane

C30H45N7 — CID 144599709

IUPAC(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane
SMILESCC.CCC(C)C1=c2c(N3CCNCC3)nc(/C3=C/C=N\CNC4=C(CCCC4)C3C)nc2=CCN=C1
InChIInChI=1S/C28H39N7.C2H6/c1-4-19(2)23-17-30-12-10-25-26(23)28(35-15-13-29-14-16-35)34-27(33-25)22-9-11-31-18-32-24-8-6-5-7-21(24)20(22)3;1-2/h9-11,17,19-20,29,32H,4-8,12-16,18H2,1-3H3;1-2H3/b22-9+,31-11-;
InChIKeyNHDRXZCKUWBRRQ-VIVHQVLXSA-N
MW503.74 g/mol
LogP3.45
Rot. Bonds4

About (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane

(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane (PubChem CID 144599709) has the molecular formula C30H45N7 and a molecular weight of 503.74 g/mol. Its IUPAC name is (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane.

Molecular Properties

Compound Name(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane
PubChem CID144599709
Molecular FormulaC30H45N7
Molecular Weight503.74 g/mol
Exact Mass503.37
IUPAC Name(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane
SMILESCC.CCC(C)C1=c2c(N3CCNCC3)nc(/C3=C/C=N\CNC4=C(CCCC4)C3C)nc2=CCN=C1
InChIInChI=1S/C28H39N7.C2H6/c1-4-19(2)23-17-30-12-10-25-26(23)28(35-15-13-29-14-16-35)34-27(33-25)22-9-11-31-18-32-24-8-6-5-7-21(24)20(22)3;1-2/h9-11,17,19-20,29,32H,4-8,12-16,18H2,1-3H3;1-2H3/b22-9+,31-11-;
InChIKeyNHDRXZCKUWBRRQ-VIVHQVLXSA-N
XLogP3.45
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane with MolForge

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Launch Full Analysis

Related Compounds

12-dodecyl-4a,5,5a,6,6a,10a-hexahydro-4H-naphtho[2,3-g]pteridine
CID 91002845
ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine
CID 144885027
(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
CID 144885047
(6S)-5-methyl-7-[(4E)-5-methylidene-4-(4-methylpent-3-en-2-ylidene)-1H-imidazol-2-yl]-N-[3-(1-methylpiperidin-4-yl)propyl]-2,4-diazabicyclo[4.1.0]hepta-1(7),4-dien-3-imine
CID 163765240
4-heptan-4-yl-2-(C-piperazin-1-yl-N-prop-1-en-2-ylcarbonimidoyl)cyclopenta-1,4-dien-1-amine
CID 166164453
1-(cyclohexa-1,5-dien-1-ylmethyl)-6-cyclohex-3-en-1-yl-4-[(2E,4Z)-6-[6-[4-(2,4-dimethylpenta-1,3-dien-3-yl)-3-ethylcyclohepta-1,3-dien-1-yl]-1,2-dihydropyridin-3-yl]hepta-2,4-dien-3-yl]-2H-1,3,5-triazine
CID 169851137
N'-[7-[1-amino-3-[3-[(6S)-2,6-dimethylpiperidin-1-yl]propylimino]prop-1-en-2-yl]-1,5-dihydro-1,5-naphthyridin-2-yl]-3-methanimidoyl-4-methylpent-2-enimidamide
CID 173846274
(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine
CID 176538162
(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
CID 144599710
(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine
CID 144885028

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane?
The IUPAC name of (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane (CID 144599709) is (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane.
What is the SMILES notation for (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane?
The canonical SMILES for (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane is CC.CCC(C)C1=c2c(N3CCNCC3)nc(/C3=C/C=N\CNC4=C(CCCC4)C3C)nc2=CCN=C1.
What is the InChIKey of (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane?
The InChIKey is NHDRXZCKUWBRRQ-VIVHQVLXSA-N. The full InChI is InChI=1S/C28H39N7.C2H6/c1-4-19(2)23-17-30-12-10-25-26(23)28(35-15-13-29-14-16-35)34-27(33-25)22-9-11-31-18-32-24-8-6-5-7-21(24)20(22)3;1-2/h9-11,17,19-20,29,32H,4-8,12-16,18H2,1-3H3;1-2H3/b22-9+,31-11-;.
What are the key properties of (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane?
(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane has a molecular weight of 503.74 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane is sourced from PubChem (CID 144599709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).