2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H55N7O8 — CID 176864169

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCC(CN3CC4(CC(COc5ccc6ncccc6c5)C4)C3)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H55N7O8/c46-34(22-40-10-12-41(23-35(47)48)14-16-43(25-37(51)52)17-15-42(13-11-40)24-36(49)50)45-8-5-29(6-9-45)21-44-27-38(28-44)19-30(20-38)26-53-32-3-4-33-31(18-32)2-1-7-39-33/h1-4,7,18,29-30H,5-6,8-17,19-28H2,(H,47,48)(H,49,50)(H,51,52)
InChIKeyXDDKEEAHVAAUJG-UHFFFAOYSA-N
MW737.90 g/mol
LogP1.04
Rot. Bonds13

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 176864169) has the molecular formula C38H55N7O8 and a molecular weight of 737.90 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID176864169
Molecular FormulaC38H55N7O8
Molecular Weight737.90 g/mol
Exact Mass737.41
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCC(CN3CC4(CC(COc5ccc6ncccc6c5)C4)C3)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H55N7O8/c46-34(22-40-10-12-41(23-35(47)48)14-16-43(25-37(51)52)17-15-42(13-11-40)24-36(49)50)45-8-5-29(6-9-45)21-44-27-38(28-44)19-30(20-38)26-53-32-3-4-33-31(18-32)2-1-7-39-33/h1-4,7,18,29-30H,5-6,8-17,19-28H2,(H,47,48)(H,49,50)(H,51,52)
InChIKeyXDDKEEAHVAAUJG-UHFFFAOYSA-N
XLogP1.04
TPSA170.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-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-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 176864169) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N2CCC(CN3CC4(CC(COc5ccc6ncccc6c5)C4)C3)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XDDKEEAHVAAUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O8/c46-34(22-40-10-12-41(23-35(47)48)14-16-43(25-37(51)52)17-15-42(13-11-40)24-36(49)50)45-8-5-29(6-9-45)21-44-27-38(28-44)19-30(20-38)26-53-32-3-4-33-31(18-32)2-1-7-39-33/h1-4,7,18,29-30H,5-6,8-17,19-28H2,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 737.90 g/mol, XLogP of 1.04, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[4-[[6-(quinolin-6-yloxymethyl)-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 176864169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).