1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C48H65N11O3 — CID 134297653

IUPAC1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNC4NC(NC(=O)Nc5ccc6ccccc6c5)NC(C(C)C)C4C4CCCCCC4)cc3c2)n1
InChIInChI=1S/C48H65N11O3/c1-30(2)40-28-41(58-62)53-45(52-40)56-47(60)51-39-22-20-34-18-17-32(25-37(34)27-39)29-59(5)24-12-23-49-44-42(35-14-8-6-7-9-15-35)43(31(3)4)54-46(55-44)57-48(61)50-38-21-19-33-13-10-11-16-36(33)26-38/h10-11,13,16-22,25-28,30-31,35,42-44,46,49,54-55,62H,6-9,12,14-15,23-24,29H2,1-5H3,(H2,50,57,61)(H3,51,52,53,56,58,60)
InChIKeyHWWYNNUIBSGFJE-UHFFFAOYSA-N
MW844.12 g/mol
LogP9.00
Rot. Bonds15

About 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 134297653) has the molecular formula C48H65N11O3 and a molecular weight of 844.12 g/mol. Its IUPAC name is 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
PubChem CID134297653
Molecular FormulaC48H65N11O3
Molecular Weight844.12 g/mol
Exact Mass843.53
IUPAC Name1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNC4NC(NC(=O)Nc5ccc6ccccc6c5)NC(C(C)C)C4C4CCCCCC4)cc3c2)n1
InChIInChI=1S/C48H65N11O3/c1-30(2)40-28-41(58-62)53-45(52-40)56-47(60)51-39-22-20-34-18-17-32(25-37(34)27-39)29-59(5)24-12-23-49-44-42(35-14-8-6-7-9-15-35)43(31(3)4)54-46(55-44)57-48(61)50-38-21-19-33-13-10-11-16-36(33)26-38/h10-11,13,16-22,25-28,30-31,35,42-44,46,49,54-55,62H,6-9,12,14-15,23-24,29H2,1-5H3,(H2,50,57,61)(H3,51,52,53,56,58,60)
InChIKeyHWWYNNUIBSGFJE-UHFFFAOYSA-N
XLogP9.00
TPSA179.63 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 59.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 134297653) is 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is CC(C)c1cc(NO)nc(NC(=O)Nc2ccc3ccc(CN(C)CCCNC4NC(NC(=O)Nc5ccc6ccccc6c5)NC(C(C)C)C4C4CCCCCC4)cc3c2)n1.
What is the InChIKey of 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is HWWYNNUIBSGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N11O3/c1-30(2)40-28-41(58-62)53-45(52-40)56-47(60)51-39-22-20-34-18-17-32(25-37(34)27-39)29-59(5)24-12-23-49-44-42(35-14-8-6-7-9-15-35)43(31(3)4)54-46(55-44)57-48(61)50-38-21-19-33-13-10-11-16-36(33)26-38/h10-11,13,16-22,25-28,30-31,35,42-44,46,49,54-55,62H,6-9,12,14-15,23-24,29H2,1-5H3,(H2,50,57,61)(H3,51,52,53,56,58,60).
What are the key properties of 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 844.12 g/mol, XLogP of 9.00, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cycloheptyl-4-[3-[[7-[[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]carbamoylamino]naphthalen-2-yl]methyl-methylamino]propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 134297653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).