N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C50H63ClFN10O9+ — CID 171324685

About N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 171324685) has the molecular formula C50H63ClFN10O9+ and a molecular weight of 1002.57 g/mol. Its IUPAC name is N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 171324685
• Molecular Formula: C50H63ClFN10O9+
• Molecular Weight: 1002.57 g/mol
• Exact Mass: 1001.44
• IUPAC Name: N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: COc1cc2c(cc1OCCCN1CCOCC1)c(Nc1ccc(F)c(Cl)c1)nc[n+]2Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C50H62ClFN10O9/c1-32(2)46(59-43(63)10-5-4-6-21-62-44(64)17-18-45(62)65)49(67)58-39(9-7-19-54-50(53)68)48(66)57-34-13-11-33(12-14-34)30-61-31-55-47(56-35-15-16-38(52)37(51)27-35)36-28-42(41(69-3)29-40(36)61)71-24-8-20-60-22-25-70-26-23-60/h11-18,27-29,31-32,39,46H,4-10,19-26,30H2,1-3H3,(H6,53,54,57,58,59,63,66,67,68)/p+1
• InChIKey: RMVYGGUTCLDNNA-UHFFFAOYSA-O
• XLogP: 4.71
• TPSA: 239.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 171324685) is N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1cc2c(cc1OCCCN1CCOCC1)c(Nc1ccc(F)c(Cl)c1)nc[n+]2Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is RMVYGGUTCLDNNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H62ClFN10O9/c1-32(2)46(59-43(63)10-5-4-6-21-62-44(64)17-18-45(62)65)49(67)58-39(9-7-19-54-50(53)68)48(66)57-34-13-11-33(12-14-34)30-61-31-55-47(56-35-15-16-38(52)37(51)27-35)36-28-42(41(69-3)29-40(36)61)71-24-8-20-60-22-25-70-26-23-60/h11-18,27-29,31-32,39,46H,4-10,19-26,30H2,1-3H3,(H6,53,54,57,58,59,63,66,67,68)/p+1.

What are the key properties of N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1002.57 g/mol, XLogP of 4.71, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(carbamoylamino)-1-[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-1-ium-1-yl]methyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 171324685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).