1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea

C58H42N4O4 — CID 72737546

IUPAC1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea
SMILESCOc1c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc2c1-c1c(OC)c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc12
InChIInChI=1S/C58H42N4O4/c1-65-55-41(31-59-57(63)61-47-27-23-37-19-17-33-11-7-13-35-21-25-45(47)51(37)49(33)35)29-39-9-3-5-15-43(39)53(55)54-44-16-6-4-10-40(44)30-42(56(54)66-2)32-60-58(64)62-48-28-24-38-20-18-34-12-8-14-36-22-26-46(48)52(38)50(34)36/h3-30H,31-32H2,1-2H3,(H2,59,61,63)(H2,60,62,64)
InChIKeyBEXKLKSSLSEAOW-UHFFFAOYSA-N
MW859.00 g/mol
LogP14.12
Rot. Bonds9

About 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea

1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea (PubChem CID 72737546) has the molecular formula C58H42N4O4 and a molecular weight of 859.00 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea.

Molecular Properties

Compound Name1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea
PubChem CID72737546
Molecular FormulaC58H42N4O4
Molecular Weight859.00 g/mol
Exact Mass858.32
IUPAC Name1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea
SMILESCOc1c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc2c1-c1c(OC)c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc12
InChIInChI=1S/C58H42N4O4/c1-65-55-41(31-59-57(63)61-47-27-23-37-19-17-33-11-7-13-35-21-25-45(47)51(37)49(33)35)29-39-9-3-5-15-43(39)53(55)54-44-16-6-4-10-40(44)30-42(56(54)66-2)32-60-58(64)62-48-28-24-38-20-18-34-12-8-14-36-22-26-46(48)52(38)50(34)36/h3-30H,31-32H2,1-2H3,(H2,59,61,63)(H2,60,62,64)
InChIKeyBEXKLKSSLSEAOW-UHFFFAOYSA-N
XLogP14.12
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 514.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
1-octadecyl-3-pyren-1-ylurea
CID 23346897
[benzylsulfanyl-[[4-[3-[[[benzylsulfanyl(methylazaniumylidene)methyl]amino]methyl]-2-methoxynaphthalen-1-yl]-3-methoxynaphthalen-2-yl]methylamino]methylidene]-methylazanium
CID 101192603
1-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-3-naphthalen-1-ylurea
CID 163818652
3-benzyl-1-(3-benzyl-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 176909607
1-(2-ethylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 17379696
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
1-naphthalen-1-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 24616463
1-(2,3-dimethoxynaphthalen-1-yl)-N-methylnaphthalen-2-amine
CID 145078328
1-(pyren-1-ylmethyl)-3-[2-[2-(pyren-1-ylmethylcarbamoylamino)ethyldisulfanyl]ethyl]urea
CID 102138819

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea?
The IUPAC name of 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea (CID 72737546) is 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea.
What is the SMILES notation for 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea?
The canonical SMILES for 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea is COc1c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc2c1-c1c(OC)c(CNC(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc2ccccc12.
What is the InChIKey of 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea?
The InChIKey is BEXKLKSSLSEAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O4/c1-65-55-41(31-59-57(63)61-47-27-23-37-19-17-33-11-7-13-35-21-25-45(47)51(37)49(33)35)29-39-9-3-5-15-43(39)53(55)54-44-16-6-4-10-40(44)30-42(56(54)66-2)32-60-58(64)62-48-28-24-38-20-18-34-12-8-14-36-22-26-46(48)52(38)50(34)36/h3-30H,31-32H2,1-2H3,(H2,59,61,63)(H2,60,62,64).
What are the key properties of 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea?
1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea has a molecular weight of 859.00 g/mol, XLogP of 14.12, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[2-methoxy-3-[(pyren-1-ylcarbamoylamino)methyl]naphthalen-1-yl]naphthalen-2-yl]methyl]-3-pyren-1-ylurea is sourced from PubChem (CID 72737546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).