2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C53H69ClFN9O13 — CID 167457870

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(O)cc(OCCOCCOCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C53H69ClFN9O13/c1-4-8-37-9-6-7-10-43(37)64-44-30-39(41(54)29-40(44)52(57-53(64)74)63-21-20-62(31-36(63)3)47(67)5-2)51-42(55)27-38(28-45(51)65)77-26-25-76-24-23-75-22-11-56-46(66)32-58-12-14-59(33-48(68)69)16-18-61(35-50(72)73)19-17-60(15-13-58)34-49(70)71/h5-7,9-10,27-30,36,65H,2,4,8,11-26,31-35H2,1,3H3,(H,56,66)(H,68,69)(H,70,71)(H,72,73)/t36-/m0/s1
InChIKeyHTPCRICRCGEMNW-BHVANESWSA-N
MW1094.64 g/mol
LogP2.73
Rot. Bonds24

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167457870) has the molecular formula C53H69ClFN9O13 and a molecular weight of 1094.64 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID167457870
Molecular FormulaC53H69ClFN9O13
Molecular Weight1094.64 g/mol
Exact Mass1093.47
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(O)cc(OCCOCCOCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C53H69ClFN9O13/c1-4-8-37-9-6-7-10-43(37)64-44-30-39(41(54)29-40(44)52(57-53(64)74)63-21-20-62(31-36(63)3)47(67)5-2)51-42(55)27-38(28-45(51)65)77-26-25-76-24-23-75-22-11-56-46(66)32-58-12-14-59(33-48(68)69)16-18-61(35-50(72)73)19-17-60(15-13-58)34-49(70)71/h5-7,9-10,27-30,36,65H,2,4,8,11-26,31-35H2,1,3H3,(H,56,66)(H,68,69)(H,70,71)(H,72,73)/t36-/m0/s1
InChIKeyHTPCRICRCGEMNW-BHVANESWSA-N
XLogP2.73
TPSA260.32 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.64
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167457870) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(O)cc(OCCOCCOCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HTPCRICRCGEMNW-BHVANESWSA-N. The full InChI is InChI=1S/C53H69ClFN9O13/c1-4-8-37-9-6-7-10-43(37)64-44-30-39(41(54)29-40(44)52(57-53(64)74)63-21-20-62(31-36(63)3)47(67)5-2)51-42(55)27-38(28-45(51)65)77-26-25-76-24-23-75-22-11-56-46(66)32-58-12-14-59(33-48(68)69)16-18-61(35-50(72)73)19-17-60(15-13-58)34-49(70)71/h5-7,9-10,27-30,36,65H,2,4,8,11-26,31-35H2,1,3H3,(H,56,66)(H,68,69)(H,70,71)(H,72,73)/t36-/m0/s1.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1094.64 g/mol, XLogP of 2.73, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[4-[6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propylphenyl)quinazolin-7-yl]-3-fluoro-5-hydroxyphenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167457870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).