(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H45N9O3S — CID 122596123

IUPAC(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccc(OC(C)C)nc6)NN7)C5=O)C4)CC3)cc2)s1
InChIInChI=1S/C39H45N9O3S/c1-4-40-38-45-44-36(52-38)28-7-5-26(6-8-28)27-13-17-47(18-14-27)34(49)23-46-19-15-39(24-46)16-20-48(37(39)50)30-10-11-32-31(21-30)35(43-42-32)29-9-12-33(41-22-29)51-25(2)3/h5-13,21-22,25,35,42-43H,4,14-20,23-24H2,1-3H3,(H,40,45)/t35?,39-/m0/s1
InChIKeyPPRJBUGAOPOZLA-YJLUVVSMSA-N
MW719.92 g/mol
LogP5.58
Rot. Bonds10

About (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122596123) has the molecular formula C39H45N9O3S and a molecular weight of 719.92 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122596123
Molecular FormulaC39H45N9O3S
Molecular Weight719.92 g/mol
Exact Mass719.34
IUPAC Name(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccc(OC(C)C)nc6)NN7)C5=O)C4)CC3)cc2)s1
InChIInChI=1S/C39H45N9O3S/c1-4-40-38-45-44-36(52-38)28-7-5-26(6-8-28)27-13-17-47(18-14-27)34(49)23-46-19-15-39(24-46)16-20-48(37(39)50)30-10-11-32-31(21-30)35(43-42-32)29-9-12-33(41-22-29)51-25(2)3/h5-13,21-22,25,35,42-43H,4,14-20,23-24H2,1-3H3,(H,40,45)/t35?,39-/m0/s1
InChIKeyPPRJBUGAOPOZLA-YJLUVVSMSA-N
XLogP5.58
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122596123) is (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccc(OC(C)C)nc6)NN7)C5=O)C4)CC3)cc2)s1.
What is the InChIKey of (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is PPRJBUGAOPOZLA-YJLUVVSMSA-N. The full InChI is InChI=1S/C39H45N9O3S/c1-4-40-38-45-44-36(52-38)28-7-5-26(6-8-28)27-13-17-47(18-14-27)34(49)23-46-19-15-39(24-46)16-20-48(37(39)50)30-10-11-32-31(21-30)35(43-42-32)29-9-12-33(41-22-29)51-25(2)3/h5-13,21-22,25,35,42-43H,4,14-20,23-24H2,1-3H3,(H,40,45)/t35?,39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 719.92 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).