4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine

C37H58ClFN8O — CID 169145756

IUPAC4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
SMILESC=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC.CNC.FC1CC2CCCN2C1
InChIInChI=1S/C28H39ClN6O.C7H12FN.C2H7N/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3;6-7H,1-5H2;3H,1-2H3/b13-8-,21-20-;;
InChIKeyOMNNBCBZGNGLOB-FFFFIPEGSA-N
MW685.38 g/mol
LogP6.69
Rot. Bonds8

About 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine

4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine (PubChem CID 169145756) has the molecular formula C37H58ClFN8O and a molecular weight of 685.38 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
PubChem CID169145756
Molecular FormulaC37H58ClFN8O
Molecular Weight685.38 g/mol
Exact Mass684.44
IUPAC Name4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
SMILESC=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC.CNC.FC1CC2CCCN2C1
InChIInChI=1S/C28H39ClN6O.C7H12FN.C2H7N/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3;6-7H,1-5H2;3H,1-2H3/b13-8-,21-20-;;
InChIKeyOMNNBCBZGNGLOB-FFFFIPEGSA-N
XLogP6.69
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.38
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine with MolForge

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Related Compounds

2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
CID 170424155
4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703736
N,N'-diamino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 176703906
N-amino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703936
2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703995
4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 169145757

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The IUPAC name of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine (CID 169145756) is 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine.
What is the SMILES notation for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The canonical SMILES for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine is C=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC.CNC.FC1CC2CCCN2C1.
What is the InChIKey of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
The InChIKey is OMNNBCBZGNGLOB-FFFFIPEGSA-N. The full InChI is InChI=1S/C28H39ClN6O.C7H12FN.C2H7N/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35;8-6-4-7-2-1-3-9(7)5-6;1-3-2/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3;6-7H,1-5H2;3H,1-2H3/b13-8-,21-20-;;.
What are the key properties of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine?
4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine has a molecular weight of 685.38 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine is sourced from PubChem (CID 169145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).