methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate

C34H36N6O6 — CID 143737506

IUPACmethyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate
SMILESCOC(=O)Nc1cc(CCCCN(C(=O)OC)c2ccc3c(c2)/C(=C/c2cnc[nH]2)CCO3)c2c(c1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C34H36N6O6/c1-43-33(41)39-25-15-24(32-30(16-25)23(9-12-46-32)14-27-19-36-21-38-27)5-3-4-10-40(34(42)44-2)28-6-7-31-29(17-28)22(8-11-45-31)13-26-18-35-20-37-26/h6-7,13-21H,3-5,8-12H2,1-2H3,(H,35,37)(H,36,38)(H,39,41)/b22-13+,23-14+
InChIKeySRYNINKVLZZWHP-MSKUYSOUSA-N
MW624.70 g/mol
LogP6.55
Rot. Bonds9

About methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate

methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate (PubChem CID 143737506) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate
PubChem CID143737506
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Namemethyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate
SMILESCOC(=O)Nc1cc(CCCCN(C(=O)OC)c2ccc3c(c2)/C(=C/c2cnc[nH]2)CCO3)c2c(c1)/C(=C/c1cnc[nH]1)CCO2
InChIInChI=1S/C34H36N6O6/c1-43-33(41)39-25-15-24(32-30(16-25)23(9-12-46-32)14-27-19-36-21-38-27)5-3-4-10-40(34(42)44-2)28-6-7-31-29(17-28)22(8-11-45-31)13-26-18-35-20-37-26/h6-7,13-21H,3-5,8-12H2,1-2H3,(H,35,37)(H,36,38)(H,39,41)/b22-13+,23-14+
InChIKeySRYNINKVLZZWHP-MSKUYSOUSA-N
XLogP6.55
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate with MolForge

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Related Compounds

methyl N-benzyl-N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]carbamate
CID 59397353
N-ethyl-N-[4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-2-methoxyacetamide
CID 74427165
1-[4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-1,3-dimethylurea
CID 74427200
methyl N-[(7E)-7-(1H-imidazol-5-ylmethylidene)-5,6-dihydrothieno[3,2-b]pyran-2-yl]carbamate
CID 25216414
4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-1H-pyrazole
CID 59435415
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709
methyl N-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)carbamate
CID 175766387
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
bis(5-[(Z)-3,4-dihydro-2H-naphthalen-1-ylidenemethyl]-1H-imidazole);oxalic acid
CID 173124873
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate (CID 143737506) is methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate is COC(=O)Nc1cc(CCCCN(C(=O)OC)c2ccc3c(c2)/C(=C/c2cnc[nH]2)CCO3)c2c(c1)/C(=C/c1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate?
The InChIKey is SRYNINKVLZZWHP-MSKUYSOUSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-43-33(41)39-25-15-24(32-30(16-25)23(9-12-46-32)14-27-19-36-21-38-27)5-3-4-10-40(34(42)44-2)28-6-7-31-29(17-28)22(8-11-45-31)13-26-18-35-20-37-26/h6-7,13-21H,3-5,8-12H2,1-2H3,(H,35,37)(H,36,38)(H,39,41)/b22-13+,23-14+.
What are the key properties of methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate?
methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate has a molecular weight of 624.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4E)-4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-N-[4-[(4E)-4-(1H-imidazol-5-ylmethylidene)-6-(methoxycarbonylamino)-2,3-dihydrochromen-8-yl]butyl]carbamate is sourced from PubChem (CID 143737506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).