1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea

C62H69Cl2N9O14 — CID 123541955

IUPAC1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCC4COC4C4OCC45CCN(C(=O)CCOc4cc6ncnc(Oc7ccc(NC(=O)NCC8COC8)c(Cl)c7)c6cc4OC)CC5)c(Cl)c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C62H69Cl2N9O14/c1-78-50-24-41-47(26-52(50)82-20-3-4-54(74)72-16-11-61(12-17-72)33-81-34-61)65-15-9-49(41)86-39-5-7-45(43(63)22-39)71-60(77)67-29-38-32-84-56(38)57-62(35-85-57)13-18-73(19-14-62)55(75)10-21-83-53-27-48-42(25-51(53)79-2)58(69-36-68-48)87-40-6-8-46(44(64)23-40)70-59(76)66-28-37-30-80-31-37/h5-9,15,22-27,36-38,56-57H,3-4,10-14,16-21,28-35H2,1-2H3,(H2,66,70,76)(H2,67,71,77)
InChIKeyOGTYJEIQVSFWQR-UHFFFAOYSA-N
MW1235.19 g/mol
LogP9.27
Rot. Bonds22

About 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea

1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea (PubChem CID 123541955) has the molecular formula C62H69Cl2N9O14 and a molecular weight of 1235.19 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea
PubChem CID123541955
Molecular FormulaC62H69Cl2N9O14
Molecular Weight1235.19 g/mol
Exact Mass1233.43
IUPAC Name1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)NCC4COC4C4OCC45CCN(C(=O)CCOc4cc6ncnc(Oc7ccc(NC(=O)NCC8COC8)c(Cl)c7)c6cc4OC)CC5)c(Cl)c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C62H69Cl2N9O14/c1-78-50-24-41-47(26-52(50)82-20-3-4-54(74)72-16-11-61(12-17-72)33-81-34-61)65-15-9-49(41)86-39-5-7-45(43(63)22-39)71-60(77)67-29-38-32-84-56(38)57-62(35-85-57)13-18-73(19-14-62)55(75)10-21-83-53-27-48-42(25-51(53)79-2)58(69-36-68-48)87-40-6-8-46(44(64)23-40)70-59(76)66-28-37-30-80-31-37/h5-9,15,22-27,36-38,56-57H,3-4,10-14,16-21,28-35H2,1-2H3,(H2,66,70,76)(H2,67,71,77)
InChIKeyOGTYJEIQVSFWQR-UHFFFAOYSA-N
XLogP9.27
TPSA253.85 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.19
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea?
The IUPAC name of 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea (CID 123541955) is 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea?
The canonical SMILES for 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea is COc1cc2c(Oc3ccc(NC(=O)NCC4COC4C4OCC45CCN(C(=O)CCOc4cc6ncnc(Oc7ccc(NC(=O)NCC8COC8)c(Cl)c7)c6cc4OC)CC5)c(Cl)c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.
What is the InChIKey of 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea?
The InChIKey is OGTYJEIQVSFWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69Cl2N9O14/c1-78-50-24-41-47(26-52(50)82-20-3-4-54(74)72-16-11-61(12-17-72)33-81-34-61)65-15-9-49(41)86-39-5-7-45(43(63)22-39)71-60(77)67-29-38-32-84-56(38)57-62(35-85-57)13-18-73(19-14-62)55(75)10-21-83-53-27-48-42(25-51(53)79-2)58(69-36-68-48)87-40-6-8-46(44(64)23-40)70-59(76)66-28-37-30-80-31-37/h5-9,15,22-27,36-38,56-57H,3-4,10-14,16-21,28-35H2,1-2H3,(H2,66,70,76)(H2,67,71,77).
What are the key properties of 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea?
1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea has a molecular weight of 1235.19 g/mol, XLogP of 9.27, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-[3-[3-[3-[[[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinolin-4-yl]oxyphenyl]carbamoylamino]methyl]oxetan-2-yl]-2-oxa-7-azaspiro[3.5]nonan-7-yl]-3-oxopropoxy]-6-methoxyquinazolin-4-yl]oxyphenyl]-3-(oxetan-3-ylmethyl)urea is sourced from PubChem (CID 123541955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).