(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid

C50H59Cl2N9O14 — CID 171507825

IUPAC(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)C[C@@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C50H59Cl2N9O14/c1-50(2)29-74-16-15-60(50)48(70)46-37-28-75-40-23-39(73-3)35(21-36(40)47(37)61(55-46)34-19-31(51)18-32(52)20-34)30-5-4-6-33(17-30)53-41(62)22-38(49(71)72)54-42(63)24-56-7-9-57(25-43(64)65)11-13-59(27-45(68)69)14-12-58(10-8-56)26-44(66)67/h4-6,17-21,23,38H,7-16,22,24-29H2,1-3H3,(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,71,72)/t38-/m1/s1
InChIKeyCYRPOZOXQJMAOT-KXQOOQHDSA-N
MW1080.98 g/mol
LogP3.04
Rot. Bonds17

About (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid

(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid (PubChem CID 171507825) has the molecular formula C50H59Cl2N9O14 and a molecular weight of 1080.98 g/mol. Its IUPAC name is (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid
PubChem CID171507825
Molecular FormulaC50H59Cl2N9O14
Molecular Weight1080.98 g/mol
Exact Mass1079.36
IUPAC Name(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)C[C@@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C50H59Cl2N9O14/c1-50(2)29-74-16-15-60(50)48(70)46-37-28-75-40-23-39(73-3)35(21-36(40)47(37)61(55-46)34-19-31(51)18-32(52)20-34)30-5-4-6-33(17-30)53-41(62)22-38(49(71)72)54-42(63)24-56-7-9-57(25-43(64)65)11-13-59(27-45(68)69)14-12-58(10-8-56)26-44(66)67/h4-6,17-21,23,38H,7-16,22,24-29H2,1-3H3,(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,71,72)/t38-/m1/s1
InChIKeyCYRPOZOXQJMAOT-KXQOOQHDSA-N
XLogP3.04
TPSA286.18 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.98
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid (CID 171507825) is (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid is COc1cc2c(cc1-c1cccc(NC(=O)C[C@@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid?
The InChIKey is CYRPOZOXQJMAOT-KXQOOQHDSA-N. The full InChI is InChI=1S/C50H59Cl2N9O14/c1-50(2)29-74-16-15-60(50)48(70)46-37-28-75-40-23-39(73-3)35(21-36(40)47(37)61(55-46)34-19-31(51)18-32(52)20-34)30-5-4-6-33(17-30)53-41(62)22-38(49(71)72)54-42(63)24-56-7-9-57(25-43(64)65)11-13-59(27-45(68)69)14-12-58(10-8-56)26-44(66)67/h4-6,17-21,23,38H,7-16,22,24-29H2,1-3H3,(H,53,62)(H,54,63)(H,64,65)(H,66,67)(H,68,69)(H,71,72)/t38-/m1/s1.
What are the key properties of (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid?
(2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid has a molecular weight of 1080.98 g/mol, XLogP of 3.04, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-4-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 171507825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).